(3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide

C36H42Cl3F2N5O2 — CID 87286887

IUPAC(3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)c(O[C@@H]2CCN(c3ccc([C@H]4CCNC[C@@H]4C(=O)N(Cc4cc(CCNCC(F)F)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1
InChIInChI=1S/C36H42Cl3F2N5O2/c1-22-14-31(38)35(32(39)15-22)48-27-10-13-45(21-27)34-7-3-24(17-44-34)28-9-12-42-18-29(28)36(47)46(26-4-5-26)20-25-16-23(2-6-30(25)37)8-11-43-19-33(40)41/h2-3,6-7,14-17,26-29,33,42-43H,4-5,8-13,18-21H2,1H3/t27-,28-,29+/m1/s1
InChIKeyUECPGJYOCUGUKS-NLDZOOGBSA-N
MW721.12 g/mol
LogP7.29
Rot. Bonds13

About (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide

(3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (PubChem CID 87286887) has the molecular formula C36H42Cl3F2N5O2 and a molecular weight of 721.12 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
PubChem CID87286887
Molecular FormulaC36H42Cl3F2N5O2
Molecular Weight721.12 g/mol
Exact Mass719.24
IUPAC Name(3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)c(O[C@@H]2CCN(c3ccc([C@H]4CCNC[C@@H]4C(=O)N(Cc4cc(CCNCC(F)F)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1
InChIInChI=1S/C36H42Cl3F2N5O2/c1-22-14-31(38)35(32(39)15-22)48-27-10-13-45(21-27)34-7-3-24(17-44-34)28-9-12-42-18-29(28)36(47)46(26-4-5-26)20-25-16-23(2-6-30(25)37)8-11-43-19-33(40)41/h2-3,6-7,14-17,26-29,33,42-43H,4-5,8-13,18-21H2,1H3/t27-,28-,29+/m1/s1
InChIKeyUECPGJYOCUGUKS-NLDZOOGBSA-N
XLogP7.29
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.12
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (CID 87286887) is (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is Cc1cc(Cl)c(O[C@@H]2CCN(c3ccc([C@H]4CCNC[C@@H]4C(=O)N(Cc4cc(CCNCC(F)F)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1.
What is the InChIKey of (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The InChIKey is UECPGJYOCUGUKS-NLDZOOGBSA-N. The full InChI is InChI=1S/C36H42Cl3F2N5O2/c1-22-14-31(38)35(32(39)15-22)48-27-10-13-45(21-27)34-7-3-24(17-44-34)28-9-12-42-18-29(28)36(47)46(26-4-5-26)20-25-16-23(2-6-30(25)37)8-11-43-19-33(40)41/h2-3,6-7,14-17,26-29,33,42-43H,4-5,8-13,18-21H2,1H3/t27-,28-,29+/m1/s1.
What are the key properties of (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
(3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide has a molecular weight of 721.12 g/mol, XLogP of 7.29, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[2-chloro-5-[2-(2,2-difluoroethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 87286887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).