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

C29H38F3N5O2 — CID 162764731

IUPAC(3S)-N-[4-methyl-3-[2-(1-methylpiperidin-4-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(C2CCN(C)CC2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H38F3N5O2/c1-20-3-4-24(33-28(38)37-10-5-21(19-37)18-29(30,31)32)17-25(20)23-15-26(22-6-8-35(2)9-7-22)34-27(16-23)36-11-13-39-14-12-36/h3-4,15-17,21-22H,5-14,18-19H2,1-2H3,(H,33,38)/t21-/m0/s1
InChIKeyQLJUQINKSNVVCR-NRFANRHFSA-N
MW545.65 g/mol
LogP5.51
Rot. Bonds5

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

(3S)-N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764731) 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-4-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-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764731
Molecular FormulaC29H38F3N5O2
Molecular Weight545.65 g/mol
Exact Mass545.30
IUPAC Name(3S)-N-[4-methyl-3-[2-(1-methylpiperidin-4-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(C2CCN(C)CC2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H38F3N5O2/c1-20-3-4-24(33-28(38)37-10-5-21(19-37)18-29(30,31)32)17-25(20)23-15-26(22-6-8-35(2)9-7-22)34-27(16-23)36-11-13-39-14-12-36/h3-4,15-17,21-22H,5-14,18-19H2,1-2H3,(H,33,38)/t21-/m0/s1
InChIKeyQLJUQINKSNVVCR-NRFANRHFSA-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-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-methyl-3-[2-(1-methylpiperidin-4-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-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764731) is (3S)-N-[4-methyl-3-[2-(1-methylpiperidin-4-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-4-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-4-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(C2CCN(C)CC2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is QLJUQINKSNVVCR-NRFANRHFSA-N. The full InChI is InChI=1S/C29H38F3N5O2/c1-20-3-4-24(33-28(38)37-10-5-21(19-37)18-29(30,31)32)17-25(20)23-15-26(22-6-8-35(2)9-7-22)34-27(16-23)36-11-13-39-14-12-36/h3-4,15-17,21-22H,5-14,18-19H2,1-2H3,(H,33,38)/t21-/m0/s1.
What are the key properties of (3S)-N-[4-methyl-3-[2-(1-methylpiperidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[4-methyl-3-[2-(1-methylpiperidin-4-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-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).