N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide

C33H36FN5O4 — CID 58733193

About N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide

N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide (PubChem CID 58733193) has the molecular formula C33H36FN5O4 and a molecular weight of 585.68 g/mol. Its IUPAC name is N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide
• PubChem CID: 58733193
• Molecular Formula: C33H36FN5O4
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.28
• IUPAC Name: N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide
• SMILES: O=C(N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)c1cc(=O)c2ccccc2o1
• InChI: InChI=1S/C33H36FN5O4/c34-25-12-10-23(11-13-25)18-27(37-31(41)30-19-28(40)26-8-4-5-9-29(26)43-30)32(42)38-16-14-33(15-17-38,20-39-22-35-21-36-39)24-6-2-1-3-7-24/h4-5,8-13,19,21-22,24,27H,1-3,6-7,14-18,20H2,(H,37,41)/t27-/m1/s1
• InChIKey: NCOCCFGQSXPGIO-HHHXNRCGSA-N
• XLogP: 4.75
• TPSA: 110.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide (CID 58733193) is N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide is O=C(N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)c1cc(=O)c2ccccc2o1.

What is the InChIKey of N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide?

The InChIKey is NCOCCFGQSXPGIO-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H36FN5O4/c34-25-12-10-23(11-13-25)18-27(37-31(41)30-19-28(40)26-8-4-5-9-29(26)43-30)32(42)38-16-14-33(15-17-38,20-39-22-35-21-36-39)24-6-2-1-3-7-24/h4-5,8-13,19,21-22,24,27H,1-3,6-7,14-18,20H2,(H,37,41)/t27-/m1/s1.

What are the key properties of N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide?

N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide has a molecular weight of 585.68 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58733193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).