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

C27H35F3N4O3 — CID 162764901

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

(3S)-N-[3-[2-[(3R)-3-hydroxybutyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764901) has the molecular formula C27H35F3N4O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is (3S)-N-[3-[2-[(3R)-3-hydroxybutyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-[(3R)-3-hydroxybutyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 162764901
• Molecular Formula: C27H35F3N4O3
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.27
• IUPAC Name: (3S)-N-[3-[2-[(3R)-3-hydroxybutyl]-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(CC[C@@H](C)O)nc(N2CCOCC2)c1
• InChI: InChI=1S/C27H35F3N4O3/c1-18-3-5-23(32-26(36)34-8-7-20(17-34)16-27(28,29)30)15-24(18)21-13-22(6-4-19(2)35)31-25(14-21)33-9-11-37-12-10-33/h3,5,13-15,19-20,35H,4,6-12,16-17H2,1-2H3,(H,32,36)/t19-,20+/m1/s1
• InChIKey: LVMBQOUQWWDNJX-UXHICEINSA-N
• XLogP: 5.01
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[3-[2-[(3R)-3-hydroxybutyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764901) is (3S)-N-[3-[2-[(3R)-3-hydroxybutyl]-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-[(3R)-3-hydroxybutyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[3-[2-[(3R)-3-hydroxybutyl]-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(CC[C@@H](C)O)nc(N2CCOCC2)c1.

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

The InChIKey is LVMBQOUQWWDNJX-UXHICEINSA-N. The full InChI is InChI=1S/C27H35F3N4O3/c1-18-3-5-23(32-26(36)34-8-7-20(17-34)16-27(28,29)30)15-24(18)21-13-22(6-4-19(2)35)31-25(14-21)33-9-11-37-12-10-33/h3,5,13-15,19-20,35H,4,6-12,16-17H2,1-2H3,(H,32,36)/t19-,20+/m1/s1.

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

(3S)-N-[3-[2-[(3R)-3-hydroxybutyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 520.60 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-[(3R)-3-hydroxybutyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).