(3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C24H29F3N4O — CID 92607880

IUPAC(3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C24H29F3N4O/c1-30-16-19(23(32)29-21-4-2-3-20(14-21)24(25,26)27)13-22(30)18-7-11-31(12-8-18)15-17-5-9-28-10-6-17/h2-6,9-10,14,18-19,22H,7-8,11-13,15-16H2,1H3,(H,29,32)/t19-,22+/m0/s1
InChIKeyLYCQLEGBIQIYBV-SIKLNZKXSA-N
MW446.52 g/mol
LogP4.27
Rot. Bonds5

About (3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 92607880) has the molecular formula C24H29F3N4O and a molecular weight of 446.52 g/mol. Its IUPAC name is (3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID92607880
Molecular FormulaC24H29F3N4O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name(3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C24H29F3N4O/c1-30-16-19(23(32)29-21-4-2-3-20(14-21)24(25,26)27)13-22(30)18-7-11-31(12-8-18)15-17-5-9-28-10-6-17/h2-6,9-10,14,18-19,22H,7-8,11-13,15-16H2,1H3,(H,29,32)/t19-,22+/m0/s1
InChIKeyLYCQLEGBIQIYBV-SIKLNZKXSA-N
XLogP4.27
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-N-(3-fluorophenyl)-1-methyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 124819853
(3R,5R)-N-(4-fluorophenyl)-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide
CID 92607866
(3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92565447
(3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92565446
(3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(3-methyl-4-pyridinyl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92563409
(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92581391
1-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 110860841
N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 46956837
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
N-[4-(3-methylphenyl)phenyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 25289485
(3S,5S)-N-(3-fluorophenyl)-1-methyl-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 124816164
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 92607880) is (3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CN1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1C1CCN(Cc2ccncc2)CC1.
What is the InChIKey of (3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is LYCQLEGBIQIYBV-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H29F3N4O/c1-30-16-19(23(32)29-21-4-2-3-20(14-21)24(25,26)27)13-22(30)18-7-11-31(12-8-18)15-17-5-9-28-10-6-17/h2-6,9-10,14,18-19,22H,7-8,11-13,15-16H2,1H3,(H,29,32)/t19-,22+/m0/s1.
What are the key properties of (3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92607880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).