(3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C29H38F3N5O2 — CID 162764751

IUPAC(3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C2CCCN(C)C2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H38F3N5O2/c1-20-5-6-24(33-28(38)37-9-7-21(18-37)17-29(30,31)32)16-25(20)23-14-26(22-4-3-8-35(2)19-22)34-27(15-23)36-10-12-39-13-11-36/h5-6,14-16,21-22H,3-4,7-13,17-19H2,1-2H3,(H,33,38)/t21-,22?/m0/s1
InChIKeyWEDYKSYMECROHY-HMTLIYDFSA-N
MW545.65 g/mol
LogP5.51
Rot. Bonds5

About (3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764751) has the molecular formula C29H38F3N5O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is (3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764751
Molecular FormulaC29H38F3N5O2
Molecular Weight545.65 g/mol
Exact Mass545.30
IUPAC Name(3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C2CCCN(C)C2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H38F3N5O2/c1-20-5-6-24(33-28(38)37-9-7-21(18-37)17-29(30,31)32)16-25(20)23-14-26(22-4-3-8-35(2)19-22)34-27(15-23)36-10-12-39-13-11-36/h5-6,14-16,21-22H,3-4,7-13,17-19H2,1-2H3,(H,33,38)/t21-,22?/m0/s1
InChIKeyWEDYKSYMECROHY-HMTLIYDFSA-N
XLogP5.51
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-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 (3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764751) is (3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C2CCCN(C)C2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is WEDYKSYMECROHY-HMTLIYDFSA-N. The full InChI is InChI=1S/C29H38F3N5O2/c1-20-5-6-24(33-28(38)37-9-7-21(18-37)17-29(30,31)32)16-25(20)23-14-26(22-4-3-8-35(2)19-22)34-27(15-23)36-10-12-39-13-11-36/h5-6,14-16,21-22H,3-4,7-13,17-19H2,1-2H3,(H,33,38)/t21-,22?/m0/s1.
What are the key properties of (3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 545.65 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-methyl-3-[2-(1-methylpiperidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).