(3S)-N-[3-[2-(cyclohexen-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C29H35F3N4O2 — CID 164973294

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

(3S)-N-[3-[2-(cyclohexen-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 164973294) has the molecular formula C29H35F3N4O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is (3S)-N-[3-[2-(cyclohexen-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-(cyclohexen-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 164973294
• Molecular Formula: C29H35F3N4O2
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.27
• IUPAC Name: (3S)-N-[3-[2-(cyclohexen-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C2=CCCCC2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C29H35F3N4O2/c1-20-7-8-24(33-28(37)36-10-9-21(19-36)18-29(30,31)32)17-25(20)23-15-26(22-5-3-2-4-6-22)34-27(16-23)35-11-13-38-14-12-35/h5,7-8,15-17,21H,2-4,6,9-14,18-19H2,1H3,(H,33,37)/t21-/m0/s1
• InChIKey: TZYMIAGZXDJDGR-NRFANRHFSA-N
• XLogP: 6.66
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(cyclohexen-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[3-[2-(cyclohexen-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 164973294) is (3S)-N-[3-[2-(cyclohexen-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[3-[2-(cyclohexen-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[3-[2-(cyclohexen-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C2=CCCCC2)nc(N2CCOCC2)c1.

What is the InChIKey of (3S)-N-[3-[2-(cyclohexen-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is TZYMIAGZXDJDGR-NRFANRHFSA-N. The full InChI is InChI=1S/C29H35F3N4O2/c1-20-7-8-24(33-28(37)36-10-9-21(19-36)18-29(30,31)32)17-25(20)23-15-26(22-5-3-2-4-6-22)34-27(16-23)35-11-13-38-14-12-35/h5,7-8,15-17,21H,2-4,6,9-14,18-19H2,1H3,(H,33,37)/t21-/m0/s1.

What are the key properties of (3S)-N-[3-[2-(cyclohexen-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

(3S)-N-[3-[2-(cyclohexen-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 528.62 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-(cyclohexen-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 164973294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).