2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide

C26H37ClF3N3O3 — CID 166084917

IUPAC2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide
SMILESCC(C)C(O)(C(=O)N1CCC(N2CC[C@@H](CCc3ccc(C(=O)N(C)C)c(Cl)c3)C2)CC1)C(F)(F)F
InChIInChI=1S/C26H37ClF3N3O3/c1-17(2)25(36,26(28,29)30)24(35)32-13-10-20(11-14-32)33-12-9-19(16-33)6-5-18-7-8-21(22(27)15-18)23(34)31(3)4/h7-8,15,17,19-20,36H,5-6,9-14,16H2,1-4H3/t19-,25?/m1/s1
InChIKeyMFDAJBUGRJDWDC-OEPVSBQMSA-N
MW532.05 g/mol
LogP4.24
Rot. Bonds7

About 2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide

2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide (PubChem CID 166084917) has the molecular formula C26H37ClF3N3O3 and a molecular weight of 532.05 g/mol. Its IUPAC name is 2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide
PubChem CID166084917
Molecular FormulaC26H37ClF3N3O3
Molecular Weight532.05 g/mol
Exact Mass531.25
IUPAC Name2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide
SMILESCC(C)C(O)(C(=O)N1CCC(N2CC[C@@H](CCc3ccc(C(=O)N(C)C)c(Cl)c3)C2)CC1)C(F)(F)F
InChIInChI=1S/C26H37ClF3N3O3/c1-17(2)25(36,26(28,29)30)24(35)32-13-10-20(11-14-32)33-12-9-19(16-33)6-5-18-7-8-21(22(27)15-18)23(34)31(3)4/h7-8,15,17,19-20,36H,5-6,9-14,16H2,1-4H3/t19-,25?/m1/s1
InChIKeyMFDAJBUGRJDWDC-OEPVSBQMSA-N
XLogP4.24
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.05
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide
CID 167549746
2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane
CID 167587543
2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide
CID 155039598
2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide
CID 134442251
2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040032
2-chloro-4-[(2R)-2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040033
2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide
CID 142325113
2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355297
2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129145884
tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate
CID 152838496
2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355291
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide
CID 155040052

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide (CID 166084917) is 2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide is CC(C)C(O)(C(=O)N1CCC(N2CC[C@@H](CCc3ccc(C(=O)N(C)C)c(Cl)c3)C2)CC1)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide?
The InChIKey is MFDAJBUGRJDWDC-OEPVSBQMSA-N. The full InChI is InChI=1S/C26H37ClF3N3O3/c1-17(2)25(36,26(28,29)30)24(35)32-13-10-20(11-14-32)33-12-9-19(16-33)6-5-18-7-8-21(22(27)15-18)23(34)31(3)4/h7-8,15,17,19-20,36H,5-6,9-14,16H2,1-4H3/t19-,25?/m1/s1.
What are the key properties of 2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide?
2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide has a molecular weight of 532.05 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 166084917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).