[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate

C84H82ClF15N8O8S — CID 167628963

IUPAC[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(OC(c2ccc(Cl)cc2)c2cc(C(C)(F)F)ccn2)CC1.C[C@@H]1CN(Cc2ccc(-c3cnc(CN4CCc5sccc5C4)cc3C(F)F)o2)C[C@H](C)O1.Cc1cnc(C(=O)O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(C)(F)F.Fc1cc(-c2cncnc2C(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C25H29F2N3O2S.C22H25ClF2N2O3.C19H15F8NO2.C18H13F3N2O/c1-16-11-30(12-17(2)31-16)15-20-3-4-23(32-20)22-10-28-19(9-21(22)25(26)27)14-29-7-5-24-18(13-29)6-8-33-24;1-3-29-21(28)27-12-9-18(10-13-27)30-20(15-4-6-17(23)7-5-15)19-14-16(8-11-26-19)22(2,24)25;1-9-8-28-15(7-14(9)17(3,20)21)16(29)30-10(2)11-4-12(18(22,23)24)6-13(5-11)19(25,26)27;19-15-8-13(14-9-22-11-23-17(14)18(20)21)6-7-16(15)24-10-12-4-2-1-3-5-12/h3-4,6,8-10,16-17,25H,5,7,11-15H2,1-2H3;4-8,11,14,18,20H,3,9-10,12-13H2,1-2H3;4-8,10H,1-3H3;1-9,11,18H,10H2/t16-,17+;;10-;/m..1./s1
InChIKeyNMZSKDNLKYAZPN-YXUDHXPRSA-N
MW1684.12 g/mol
LogP22.34
Rot. Bonds21

About [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate

[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate (PubChem CID 167628963) has the molecular formula C84H82ClF15N8O8S and a molecular weight of 1684.12 g/mol. Its IUPAC name is [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate
PubChem CID167628963
Molecular FormulaC84H82ClF15N8O8S
Molecular Weight1684.12 g/mol
Exact Mass1682.54
IUPAC Name[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(OC(c2ccc(Cl)cc2)c2cc(C(C)(F)F)ccn2)CC1.C[C@@H]1CN(Cc2ccc(-c3cnc(CN4CCc5sccc5C4)cc3C(F)F)o2)C[C@H](C)O1.Cc1cnc(C(=O)O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(C)(F)F.Fc1cc(-c2cncnc2C(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C25H29F2N3O2S.C22H25ClF2N2O3.C19H15F8NO2.C18H13F3N2O/c1-16-11-30(12-17(2)31-16)15-20-3-4-23(32-20)22-10-28-19(9-21(22)25(26)27)14-29-7-5-24-18(13-29)6-8-33-24;1-3-29-21(28)27-12-9-18(10-13-27)30-20(15-4-6-17(23)7-5-15)19-14-16(8-11-26-19)22(2,24)25;1-9-8-28-15(7-14(9)17(3,20)21)16(29)30-10(2)11-4-12(18(22,23)24)6-13(5-11)19(25,26)27;19-15-8-13(14-9-22-11-23-17(14)18(20)21)6-7-16(15)24-10-12-4-2-1-3-5-12/h3-4,6,8-10,16-17,25H,5,7,11-15H2,1-2H3;4-8,11,14,18,20H,3,9-10,12-13H2,1-2H3;4-8,10H,1-3H3;1-9,11,18H,10H2/t16-,17+;;10-;/m..1./s1
InChIKeyNMZSKDNLKYAZPN-YXUDHXPRSA-N
XLogP22.34
TPSA167.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001684.12
LogP ≤ 522.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[3-(2-Chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;2-[3-(2-fluoro-5-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid;5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;2-methyl-5-[3-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;2-methyl-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;2-methyl-5-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 159216710
5-[3-[4-(1-Benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;5-[3-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;5-[3-[4-(3,4-dimethylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;2-methyl-5-[3-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 161136738

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate?
The IUPAC name of [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate (CID 167628963) is [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate is CCOC(=O)N1CCC(OC(c2ccc(Cl)cc2)c2cc(C(C)(F)F)ccn2)CC1.C[C@@H]1CN(Cc2ccc(-c3cnc(CN4CCc5sccc5C4)cc3C(F)F)o2)C[C@H](C)O1.Cc1cnc(C(=O)O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(C)(F)F.Fc1cc(-c2cncnc2C(F)F)ccc1OCc1ccccc1.
What is the InChIKey of [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate?
The InChIKey is NMZSKDNLKYAZPN-YXUDHXPRSA-N. The full InChI is InChI=1S/C25H29F2N3O2S.C22H25ClF2N2O3.C19H15F8NO2.C18H13F3N2O/c1-16-11-30(12-17(2)31-16)15-20-3-4-23(32-20)22-10-28-19(9-21(22)25(26)27)14-29-7-5-24-18(13-29)6-8-33-24;1-3-29-21(28)27-12-9-18(10-13-27)30-20(15-4-6-17(23)7-5-15)19-14-16(8-11-26-19)22(2,24)25;1-9-8-28-15(7-14(9)17(3,20)21)16(29)30-10(2)11-4-12(18(22,23)24)6-13(5-11)19(25,26)27;19-15-8-13(14-9-22-11-23-17(14)18(20)21)6-7-16(15)24-10-12-4-2-1-3-5-12/h3-4,6,8-10,16-17,25H,5,7,11-15H2,1-2H3;4-8,11,14,18,20H,3,9-10,12-13H2,1-2H3;4-8,10H,1-3H3;1-9,11,18H,10H2/t16-,17+;;10-;/m..1./s1.
What are the key properties of [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate?
[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate has a molecular weight of 1684.12 g/mol, XLogP of 22.34, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 4-(1,1-difluoroethyl)-5-methylpyridine-2-carboxylate;(2S,6R)-4-[[5-[4-(difluoromethyl)-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-pyridinyl]furan-2-yl]methyl]-2,6-dimethylmorpholine;4-(difluoromethyl)-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;ethyl 4-[(4-chlorophenyl)-[4-(1,1-difluoroethyl)-2-pyridinyl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 167628963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).