(2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide

C32H36FN3O4 — CID 138608993

About (2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide

(2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 138608993) has the molecular formula C32H36FN3O4 and a molecular weight of 548.67 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
• PubChem CID: 138608993
• Molecular Formula: C32H36FN3O4
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.29
• IUPAC Name: (2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
• SMILES: [2H]c1cc(C2[C@@H](C(=O)Nc3ccc(C([2H])([2H])O)c(O)c3)CCCN2C(=O)c2c(C)cccc2F)ccc1NC1CCCC1
• InChI: InChI=1S/C32H36FN3O4/c1-20-6-4-10-27(33)29(20)32(40)36-17-5-9-26(31(39)35-25-16-13-22(19-37)28(38)18-25)30(36)21-11-14-24(15-12-21)34-23-7-2-3-8-23/h4,6,10-16,18,23,26,30,34,37-38H,2-3,5,7-9,17,19H2,1H3,(H,35,39)/t26-,30?/m0/s1/i14D,19D2
• InChIKey: JAOCJGGWQRYYSL-TWUHMTMOSA-N
• XLogP: 5.92
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

The IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide (CID 138608993) is (2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide.

What is the SMILES notation for (2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

The canonical SMILES for (2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide is [2H]c1cc(C2[C@@H](C(=O)Nc3ccc(C([2H])([2H])O)c(O)c3)CCCN2C(=O)c2c(C)cccc2F)ccc1NC1CCCC1.

What is the InChIKey of (2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

The InChIKey is JAOCJGGWQRYYSL-TWUHMTMOSA-N. The full InChI is InChI=1S/C32H36FN3O4/c1-20-6-4-10-27(33)29(20)32(40)36-17-5-9-26(31(39)35-25-16-13-22(19-37)28(38)18-25)30(36)21-11-14-24(15-12-21)34-23-7-2-3-8-23/h4,6,10-16,18,23,26,30,34,37-38H,2-3,5,7-9,17,19H2,1H3,(H,35,39)/t26-,30?/m0/s1/i14D,19D2.

What are the key properties of (2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

(2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 548.67 g/mol, XLogP of 5.92, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 138608993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).