3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide

C28H31F3N4O2 — CID 171684899

IUPAC3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide
SMILESCc1ccc(CCC(=O)Nc2ccc(C3CCN(C(=O)c4ccc(C(F)(F)F)n4C)CC3)cc2)c(C)n1
InChIInChI=1S/C28H31F3N4O2/c1-18-4-5-20(19(2)32-18)8-13-26(36)33-23-9-6-21(7-10-23)22-14-16-35(17-15-22)27(37)24-11-12-25(34(24)3)28(29,30)31/h4-7,9-12,22H,8,13-17H2,1-3H3,(H,33,36)
InChIKeyBKAJTTQGVQWXNR-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.65
Rot. Bonds6

About 3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide

3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide (PubChem CID 171684899) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide
PubChem CID171684899
Molecular FormulaC28H31F3N4O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide
SMILESCc1ccc(CCC(=O)Nc2ccc(C3CCN(C(=O)c4ccc(C(F)(F)F)n4C)CC3)cc2)c(C)n1
InChIInChI=1S/C28H31F3N4O2/c1-18-4-5-20(19(2)32-18)8-13-26(36)33-23-9-6-21(7-10-23)22-14-16-35(17-15-22)27(37)24-11-12-25(34(24)3)28(29,30)31/h4-7,9-12,22H,8,13-17H2,1-3H3,(H,33,36)
InChIKeyBKAJTTQGVQWXNR-UHFFFAOYSA-N
XLogP5.65
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide
CID 171681401
N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide
CID 171685778
3-(3-bromo-2-fluorophenyl)-N-[4-[1-(3-pyridin-4-ylimidazole-4-carbonyl)piperidin-4-yl]phenyl]propanamide
CID 171681348
3-piperidin-1-yl-N-[4-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]piperidin-4-yl]phenyl]propanamide
CID 171681907
3-(4-methylphenoxy)-N-[4-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]propanamide
CID 171681569
methyl N-[3-[4-[4-[3-(2-fluorophenyl)propanoylamino]phenyl]piperidine-1-carbonyl]phenyl]carbamate
CID 171685110
N-[4-[1-(3-methoxy-5-methylbenzoyl)piperidin-4-yl]phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]acetamide
CID 171683165
1-methyl-N-[4-[1-(7-methylimidazo[1,2-a]pyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 171698401
N-[4-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)propanamide
CID 171683561
N-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide
CID 171681156
N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 171683468
N-[4-[1-(5-methoxythiophene-2-carbonyl)piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 171681483

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide?
The IUPAC name of 3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide (CID 171684899) is 3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide.
What is the SMILES notation for 3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide?
The canonical SMILES for 3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide is Cc1ccc(CCC(=O)Nc2ccc(C3CCN(C(=O)c4ccc(C(F)(F)F)n4C)CC3)cc2)c(C)n1.
What is the InChIKey of 3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide?
The InChIKey is BKAJTTQGVQWXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c1-18-4-5-20(19(2)32-18)8-13-26(36)33-23-9-6-21(7-10-23)22-14-16-35(17-15-22)27(37)24-11-12-25(34(24)3)28(29,30)31/h4-7,9-12,22H,8,13-17H2,1-3H3,(H,33,36).
What are the key properties of 3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide?
3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide has a molecular weight of 512.58 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 171684899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).