(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide

C24H32ClFN6O3 — CID 155522832

About (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide

(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide (PubChem CID 155522832) has the molecular formula C24H32ClFN6O3 and a molecular weight of 507.01 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
• PubChem CID: 155522832
• Molecular Formula: C24H32ClFN6O3
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.22
• IUPAC Name: (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
• SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(Cl)c(F)c3)nn2)C[C@H](N)[C@H]1NC(C)=O
• InChI: InChI=1S/C24H32ClFN6O3/c1-4-18(5-2)35-22-10-16(9-21(27)23(22)29-14(3)33)24(34)28-11-17-13-32(31-30-17)12-15-6-7-19(25)20(26)8-15/h6-8,10,13,18,21-23H,4-5,9,11-12,27H2,1-3H3,(H,28,34)(H,29,33)/t21-,22+,23+/m0/s1
• InChIKey: ZAYPPUACDDVUGC-YTFSRNRJSA-N
• XLogP: 2.47
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?

The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide (CID 155522832) is (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide.

What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?

The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide is CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(Cl)c(F)c3)nn2)C[C@H](N)[C@H]1NC(C)=O.

What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?

The InChIKey is ZAYPPUACDDVUGC-YTFSRNRJSA-N. The full InChI is InChI=1S/C24H32ClFN6O3/c1-4-18(5-2)35-22-10-16(9-21(27)23(22)29-14(3)33)24(34)28-11-17-13-32(31-30-17)12-15-6-7-19(25)20(26)8-15/h6-8,10,13,18,21-23H,4-5,9,11-12,27H2,1-3H3,(H,28,34)(H,29,33)/t21-,22+,23+/m0/s1.

What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?

(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide has a molecular weight of 507.01 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide is sourced from PubChem (CID 155522832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).