(2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide

C29H37F3N4O2 — CID 140861288

IUPAC(2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(CN1CCC(CNc2ccc(-c3ccccc3)c(C(=O)N3CCC[C@H]3C(N)=O)c2)CC1)C(F)(F)F
InChIInChI=1S/C29H37F3N4O2/c1-28(2,29(30,31)32)19-35-15-12-20(13-16-35)18-34-22-10-11-23(21-7-4-3-5-8-21)24(17-22)27(38)36-14-6-9-25(36)26(33)37/h3-5,7-8,10-11,17,20,25,34H,6,9,12-16,18-19H2,1-2H3,(H2,33,37)/t25-/m0/s1
InChIKeyUMXWVKDFUADBLV-VWLOTQADSA-N
MW530.64 g/mol
LogP5.16
Rot. Bonds8

About (2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide

(2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 140861288) has the molecular formula C29H37F3N4O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is (2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide
PubChem CID140861288
Molecular FormulaC29H37F3N4O2
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC Name(2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(CN1CCC(CNc2ccc(-c3ccccc3)c(C(=O)N3CCC[C@H]3C(N)=O)c2)CC1)C(F)(F)F
InChIInChI=1S/C29H37F3N4O2/c1-28(2,29(30,31)32)19-35-15-12-20(13-16-35)18-34-22-10-11-23(21-7-4-3-5-8-21)24(17-22)27(38)36-14-6-9-25(36)26(33)37/h3-5,7-8,10-11,17,20,25,34H,6,9,12-16,18-19H2,1-2H3,(H2,33,37)/t25-/m0/s1
InChIKeyUMXWVKDFUADBLV-VWLOTQADSA-N
XLogP5.16
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 138673027
1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 90018355
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 134420774
(2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 118147990
(2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
CID 118147935
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123418930
[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017314
1-(2-phenylbenzoyl)azetidine-2-carboxamide
CID 67018285
2-(2-carbamoylpyrrolidine-1-carbonyl)benzoic acid
CID 43396532
1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide
CID 90018803
(2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 129119681
ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate
CID 90017494

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide (CID 140861288) is (2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide is CC(C)(CN1CCC(CNc2ccc(-c3ccccc3)c(C(=O)N3CCC[C@H]3C(N)=O)c2)CC1)C(F)(F)F.
What is the InChIKey of (2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is UMXWVKDFUADBLV-VWLOTQADSA-N. The full InChI is InChI=1S/C29H37F3N4O2/c1-28(2,29(30,31)32)19-35-15-12-20(13-16-35)18-34-22-10-11-23(21-7-4-3-5-8-21)24(17-22)27(38)36-14-6-9-25(36)26(33)37/h3-5,7-8,10-11,17,20,25,34H,6,9,12-16,18-19H2,1-2H3,(H2,33,37)/t25-/m0/s1.
What are the key properties of (2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 530.64 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-phenyl-5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methylamino]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140861288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).