(2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide

C36H45FN4O3 — CID 138526912

About (2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide

(2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide (PubChem CID 138526912) has the molecular formula C36H45FN4O3 and a molecular weight of 600.78 g/mol. Its IUPAC name is (2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide
• PubChem CID: 138526912
• Molecular Formula: C36H45FN4O3
• Molecular Weight: 600.78 g/mol
• Exact Mass: 600.35
• IUPAC Name: (2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide
• SMILES: CCCCN(C)c1cc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCOC3)cc2)ccc1C
• InChI: InChI=1S/C36H45FN4O3/c1-5-6-19-40(4)32-22-28(15-12-24(32)2)39-35(42)30-10-8-20-41(36(43)33-25(3)9-7-11-31(33)37)34(30)26-13-16-27(17-14-26)38-29-18-21-44-23-29/h7,9,11-17,22,29-30,34,38H,5-6,8,10,18-21,23H2,1-4H3,(H,39,42)/t29?,30-,34-/m0/s1
• InChIKey: URYSUHCXPOFROD-WKHQNRMQSA-N
• XLogP: 7.11
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.78
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide?

The IUPAC name of (2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide (CID 138526912) is (2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide.

What is the SMILES notation for (2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide?

The canonical SMILES for (2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide is CCCCN(C)c1cc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCOC3)cc2)ccc1C.

What is the InChIKey of (2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide?

The InChIKey is URYSUHCXPOFROD-WKHQNRMQSA-N. The full InChI is InChI=1S/C36H45FN4O3/c1-5-6-19-40(4)32-22-28(15-12-24(32)2)39-35(42)30-10-8-20-41(36(43)33-25(3)9-7-11-31(33)37)34(30)26-13-16-27(17-14-26)38-29-18-21-44-23-29/h7,9,11-17,22,29-30,34,38H,5-6,8,10,18-21,23H2,1-4H3,(H,39,42)/t29?,30-,34-/m0/s1.

What are the key properties of (2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide?

(2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide has a molecular weight of 600.78 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 138526912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).