(2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide

C30H32F3N3O2 — CID 140502320

IUPAC(2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN2)cc1C1CCN(Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)CC1
InChIInChI=1S/C30H32F3N3O2/c1-19-4-7-22(35-30(37)28-3-2-12-34-28)15-24(19)21-10-13-36(14-11-21)18-20-5-8-23(9-6-20)38-29-17-26(32)25(31)16-27(29)33/h4-9,15-17,21,28,34H,2-3,10-14,18H2,1H3,(H,35,37)/t28-/m0/s1
InChIKeyBZAFTLPAHSXSCH-NDEPHWFRSA-N
MW523.60 g/mol
LogP6.27
Rot. Bonds7

About (2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 140502320) has the molecular formula C30H32F3N3O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is (2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID140502320
Molecular FormulaC30H32F3N3O2
Molecular Weight523.60 g/mol
Exact Mass523.24
IUPAC Name(2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN2)cc1C1CCN(Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)CC1
InChIInChI=1S/C30H32F3N3O2/c1-19-4-7-22(35-30(37)28-3-2-12-34-28)15-24(19)21-10-13-36(14-11-21)18-20-5-8-23(9-6-20)38-29-17-26(32)25(31)16-27(29)33/h4-9,15-17,21,28,34H,2-3,10-14,18H2,1H3,(H,35,37)/t28-/m0/s1
InChIKeyBZAFTLPAHSXSCH-NDEPHWFRSA-N
XLogP6.27
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide
CID 140502338
benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate
CID 69217729
(2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide
CID 11685202
N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide
CID 87738206
N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide
CID 87737066
(2S)-N-(4-fluoro-3-methylphenyl)pyrrolidine-2-carboxamide
CID 62812681
N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide
CID 18073046
N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide
CID 11720107
(2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide
CID 71588885
N-(4-fluoro-3-methylphenyl)piperidine-2-carboxamide
CID 62814041
methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate
CID 24753167
N-(3-chloro-4-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119262099

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 140502320) is (2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)[C@@H]2CCCN2)cc1C1CCN(Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)CC1.
What is the InChIKey of (2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is BZAFTLPAHSXSCH-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32F3N3O2/c1-19-4-7-22(35-30(37)28-3-2-12-34-28)15-24(19)21-10-13-36(14-11-21)18-20-5-8-23(9-6-20)38-29-17-26(32)25(31)16-27(29)33/h4-9,15-17,21,28,34H,2-3,10-14,18H2,1H3,(H,35,37)/t28-/m0/s1.
What are the key properties of (2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140502320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).