N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide

C31H38FN3O2 — CID 1198554

About N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 1198554) has the molecular formula C31H38FN3O2 and a molecular weight of 503.66 g/mol. Its IUPAC name is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
• PubChem CID: 1198554
• Molecular Formula: C31H38FN3O2
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.29
• IUPAC Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)C(C)C)cc1
• InChI: InChI=1S/C31H38FN3O2/c1-23(2)34(31(37)26-15-11-24(3)12-16-26)22-30(36)35(28-8-5-4-6-9-28)21-29-10-7-19-33(29)20-25-13-17-27(32)18-14-25/h7,10-19,23,28H,4-6,8-9,20-22H2,1-3H3
• InChIKey: PGFIJFRVXMBZAV-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide (CID 1198554) is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide is Cc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)C(C)C)cc1.

What is the InChIKey of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide?

The InChIKey is PGFIJFRVXMBZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O2/c1-23(2)34(31(37)26-15-11-24(3)12-16-26)22-30(36)35(28-8-5-4-6-9-28)21-29-10-7-19-33(29)20-25-13-17-27(32)18-14-25/h7,10-19,23,28H,4-6,8-9,20-22H2,1-3H3.

What are the key properties of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide?

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 503.66 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 1198554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).