4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one

C70H80F5N9O8S — CID 163935159

IUPAC4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
SMILESCC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC)C2)c(F)c1.Cc1cnc(-c2cc(OC[C@H]3CN(C)CCO3)cc(C(=O)C[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C25H27F3N4O3S.C24H26F2N4O3.C21H27NO2/c1-15(19-11-30-24(31-12-19)25(26,27)28)6-22(33)17-7-18(23-29-10-16(2)36-23)9-20(8-17)35-14-21-13-32(3)4-5-34-21;1-14-6-8-30-19(10-15-5-4-7-29(13-15)24(32)33-3)22(28-20(30)9-14)21-17(25)11-16(12-18(21)26)23(31)27-2;1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h7-12,15,21H,4-6,13-14H2,1-3H3;6,8-9,11-12,15H,4-5,7,10,13H2,1-3H3,(H,27,31);2-10,16,18,21,23-24H,11-15H2,1H3/t15-,21+;15-;/m00./s1
InChIKeyRMCNEQFZJMWMHZ-IPVXATHOSA-N
MW1302.52 g/mol
LogP12.75
Rot. Bonds17

About 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one

4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one (PubChem CID 163935159) has the molecular formula C70H80F5N9O8S and a molecular weight of 1302.52 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one.

Molecular Properties

Compound Name4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
PubChem CID163935159
Molecular FormulaC70H80F5N9O8S
Molecular Weight1302.52 g/mol
Exact Mass1301.58
IUPAC Name4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
SMILESCC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC)C2)c(F)c1.Cc1cnc(-c2cc(OC[C@H]3CN(C)CCO3)cc(C(=O)C[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C25H27F3N4O3S.C24H26F2N4O3.C21H27NO2/c1-15(19-11-30-24(31-12-19)25(26,27)28)6-22(33)17-7-18(23-29-10-16(2)36-23)9-20(8-17)35-14-21-13-32(3)4-5-34-21;1-14-6-8-30-19(10-15-5-4-7-29(13-15)24(32)33-3)22(28-20(30)9-14)21-17(25)11-16(12-18(21)26)23(31)27-2;1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h7-12,15,21H,4-6,13-14H2,1-3H3;6,8-9,11-12,15H,4-5,7,10,13H2,1-3H3,(H,27,31);2-10,16,18,21,23-24H,11-15H2,1H3/t15-,21+;15-;/m00./s1
InChIKeyRMCNEQFZJMWMHZ-IPVXATHOSA-N
XLogP12.75
TPSA197.08 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.52
LogP ≤ 512.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
The IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one (CID 163935159) is 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one.
What is the SMILES notation for 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
The canonical SMILES for 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one is CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC)C2)c(F)c1.Cc1cnc(-c2cc(OC[C@H]3CN(C)CCO3)cc(C(=O)C[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
The InChIKey is RMCNEQFZJMWMHZ-IPVXATHOSA-N. The full InChI is InChI=1S/C25H27F3N4O3S.C24H26F2N4O3.C21H27NO2/c1-15(19-11-30-24(31-12-19)25(26,27)28)6-22(33)17-7-18(23-29-10-16(2)36-23)9-20(8-17)35-14-21-13-32(3)4-5-34-21;1-14-6-8-30-19(10-15-5-4-7-29(13-15)24(32)33-3)22(28-20(30)9-14)21-17(25)11-16(12-18(21)26)23(31)27-2;1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h7-12,15,21H,4-6,13-14H2,1-3H3;6,8-9,11-12,15H,4-5,7,10,13H2,1-3H3,(H,27,31);2-10,16,18,21,23-24H,11-15H2,1H3/t15-,21+;15-;/m00./s1.
What are the key properties of 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one has a molecular weight of 1302.52 g/mol, XLogP of 12.75, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one is sourced from PubChem (CID 163935159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).