(2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one

C39H48FN5O2 — CID 59125305

About (2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one

(2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one (PubChem CID 59125305) has the molecular formula C39H48FN5O2 and a molecular weight of 637.84 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one.

Molecular Properties

• Compound Name: (2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one
• PubChem CID: 59125305
• Molecular Formula: C39H48FN5O2
• Molecular Weight: 637.84 g/mol
• Exact Mass: 637.38
• IUPAC Name: (2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one
• SMILES: N[C@H](Cc1ccc(OCc2ccccc2)cc1)C[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
• InChI: InChI=1S/C39H48FN5O2/c40-35-15-11-30(12-16-35)23-33(25-36(41)24-31-13-17-37(18-14-31)47-26-32-7-3-1-4-8-32)38(46)44-21-19-39(20-22-44,27-45-29-42-28-43-45)34-9-5-2-6-10-34/h1,3-4,7-8,11-18,28-29,33-34,36H,2,5-6,9-10,19-27,41H2/t33-,36+/m0/s1
• InChIKey: WRLLRRPVBSYPBT-MSEJLTFDSA-N
• XLogP: 7.00
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.84
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one?

The IUPAC name of (2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one (CID 59125305) is (2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one.

What is the SMILES notation for (2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one?

The canonical SMILES for (2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one is N[C@H](Cc1ccc(OCc2ccccc2)cc1)C[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.

What is the InChIKey of (2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one?

The InChIKey is WRLLRRPVBSYPBT-MSEJLTFDSA-N. The full InChI is InChI=1S/C39H48FN5O2/c40-35-15-11-30(12-16-35)23-33(25-36(41)24-31-13-17-37(18-14-31)47-26-32-7-3-1-4-8-32)38(46)44-21-19-39(20-22-44,27-45-29-42-28-43-45)34-9-5-2-6-10-34/h1,3-4,7-8,11-18,28-29,33-34,36H,2,5-6,9-10,19-27,41H2/t33-,36+/m0/s1.

What are the key properties of (2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one?

(2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one has a molecular weight of 637.84 g/mol, XLogP of 7.00, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one is sourced from PubChem (CID 59125305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).