(3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C28H44ClFN4O3 — CID 123899521

About (3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

(3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 123899521) has the molecular formula C28H44ClFN4O3 and a molecular weight of 539.14 g/mol. Its IUPAC name is (3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 123899521
• Molecular Formula: C28H44ClFN4O3
• Molecular Weight: 539.14 g/mol
• Exact Mass: 538.31
• IUPAC Name: (3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CCNC(=O)CCO[C@@H](c1cccc(Cl)c1F)[C@H]1CCCN(C(=O)N[C@@H](CNC)CC2CCCCC2)C1
• InChI: InChI=1S/C28H44ClFN4O3/c1-3-32-25(35)14-16-37-27(23-12-7-13-24(29)26(23)30)21-11-8-15-34(19-21)28(36)33-22(18-31-2)17-20-9-5-4-6-10-20/h7,12-13,20-22,27,31H,3-6,8-11,14-19H2,1-2H3,(H,32,35)(H,33,36)/t21-,22+,27+/m0/s1
• InChIKey: IDABYJWNOAHJDU-OREGWCPLSA-N
• XLogP: 5.04
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.14
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of (3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 123899521) is (3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for (3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for (3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CCNC(=O)CCO[C@@H](c1cccc(Cl)c1F)[C@H]1CCCN(C(=O)N[C@@H](CNC)CC2CCCCC2)C1.

What is the InChIKey of (3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is IDABYJWNOAHJDU-OREGWCPLSA-N. The full InChI is InChI=1S/C28H44ClFN4O3/c1-3-32-25(35)14-16-37-27(23-12-7-13-24(29)26(23)30)21-11-8-15-34(19-21)28(36)33-22(18-31-2)17-20-9-5-4-6-10-20/h7,12-13,20-22,27,31H,3-6,8-11,14-19H2,1-2H3,(H,32,35)(H,33,36)/t21-,22+,27+/m0/s1.

What are the key properties of (3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

(3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 539.14 g/mol, XLogP of 5.04, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 123899521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).