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

C30H39F3N4O4 — CID 155160595

IUPAC(3S)-N-[3-[2-(4-hydroxy-4-methylcyclohexyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(OC2CCC(C)(O)CC2)nc(N2CCOCC2)c1
InChIInChI=1S/C30H39F3N4O4/c1-20-3-4-23(34-28(38)37-10-7-21(19-37)18-30(31,32)33)17-25(20)22-15-26(36-11-13-40-14-12-36)35-27(16-22)41-24-5-8-29(2,39)9-6-24/h3-4,15-17,21,24,39H,5-14,18-19H2,1-2H3,(H,34,38)/t21-,24?,29?/m0/s1
InChIKeyGUKUSLASKIQWAH-FDFFXKAZSA-N
MW576.66 g/mol
LogP5.77
Rot. Bonds6

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

(3S)-N-[3-[2-(4-hydroxy-4-methylcyclohexyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 155160595) has the molecular formula C30H39F3N4O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is (3S)-N-[3-[2-(4-hydroxy-4-methylcyclohexyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-(4-hydroxy-4-methylcyclohexyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID155160595
Molecular FormulaC30H39F3N4O4
Molecular Weight576.66 g/mol
Exact Mass576.29
IUPAC Name(3S)-N-[3-[2-(4-hydroxy-4-methylcyclohexyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(OC2CCC(C)(O)CC2)nc(N2CCOCC2)c1
InChIInChI=1S/C30H39F3N4O4/c1-20-3-4-23(34-28(38)37-10-7-21(19-37)18-30(31,32)33)17-25(20)22-15-26(36-11-13-40-14-12-36)35-27(16-22)41-24-5-8-29(2,39)9-6-24/h3-4,15-17,21,24,39H,5-14,18-19H2,1-2H3,(H,34,38)/t21-,24?,29?/m0/s1
InChIKeyGUKUSLASKIQWAH-FDFFXKAZSA-N
XLogP5.77
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[3-[2-(4-hydroxy-4-methylcyclohexyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-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-[3-[2-(4-hydroxy-4-methylcyclohexyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[3-[2-(4-hydroxy-4-methylcyclohexyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 155160595) is (3S)-N-[3-[2-(4-hydroxy-4-methylcyclohexyl)oxy-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-(4-hydroxy-4-methylcyclohexyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3-[2-(4-hydroxy-4-methylcyclohexyl)oxy-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(OC2CCC(C)(O)CC2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[3-[2-(4-hydroxy-4-methylcyclohexyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is GUKUSLASKIQWAH-FDFFXKAZSA-N. The full InChI is InChI=1S/C30H39F3N4O4/c1-20-3-4-23(34-28(38)37-10-7-21(19-37)18-30(31,32)33)17-25(20)22-15-26(36-11-13-40-14-12-36)35-27(16-22)41-24-5-8-29(2,39)9-6-24/h3-4,15-17,21,24,39H,5-14,18-19H2,1-2H3,(H,34,38)/t21-,24?,29?/m0/s1.
What are the key properties of (3S)-N-[3-[2-(4-hydroxy-4-methylcyclohexyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[2-(4-hydroxy-4-methylcyclohexyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 576.66 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-(4-hydroxy-4-methylcyclohexyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155160595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).