(2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide

C38H49FN4O2 — CID 167114407

About (2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide

(2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 167114407) has the molecular formula C38H49FN4O2 and a molecular weight of 612.83 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
• PubChem CID: 167114407
• Molecular Formula: C38H49FN4O2
• Molecular Weight: 612.83 g/mol
• Exact Mass: 612.38
• IUPAC Name: (2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
• SMILES: CC1=C(N2CCCC2)CC(C)(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCCC3)cc2)C=C1
• InChI: InChI=1S/C38H49FN4O2/c1-26-20-21-38(3,25-33(26)42-22-7-8-23-42)41-36(44)31-14-10-24-43(37(45)34-27(2)11-9-15-32(34)39)35(31)28-16-18-30(19-17-28)40-29-12-5-4-6-13-29/h9,11,15-21,29,31,35,40H,4-8,10,12-14,22-25H2,1-3H3,(H,41,44)/t31-,35-,38?/m0/s1
• InChIKey: BXERPXZKOWOWKN-DPVWJXMKSA-N
• XLogP: 7.68
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.83
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

The IUPAC name of (2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide (CID 167114407) is (2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide.

What is the SMILES notation for (2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

The canonical SMILES for (2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide is CC1=C(N2CCCC2)CC(C)(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCCC3)cc2)C=C1.

What is the InChIKey of (2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

The InChIKey is BXERPXZKOWOWKN-DPVWJXMKSA-N. The full InChI is InChI=1S/C38H49FN4O2/c1-26-20-21-38(3,25-33(26)42-22-7-8-23-42)41-36(44)31-14-10-24-43(37(45)34-27(2)11-9-15-32(34)39)35(31)28-16-18-30(19-17-28)40-29-12-5-4-6-13-29/h9,11,15-21,29,31,35,40H,4-8,10,12-14,22-25H2,1-3H3,(H,41,44)/t31-,35-,38?/m0/s1.

What are the key properties of (2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

(2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 612.83 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 167114407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).