N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methylbutyl)benzamide

C31H40FN3O3 — CID 3329823

About N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methylbutyl)benzamide

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methylbutyl)benzamide (PubChem CID 3329823) has the molecular formula C31H40FN3O3 and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methylbutyl)benzamide
• PubChem CID: 3329823
• Molecular Formula: C31H40FN3O3
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.31
• IUPAC Name: N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methylbutyl)benzamide
• SMILES: CCC(C)N(Cc1cccn1Cc1cccc(OC)c1)C(=O)CN(CCC(C)C)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C31H40FN3O3/c1-6-24(4)35(21-28-13-9-16-33(28)20-25-10-7-14-29(18-25)38-5)30(36)22-34(17-15-23(2)3)31(37)26-11-8-12-27(32)19-26/h7-14,16,18-19,23-24H,6,15,17,20-22H2,1-5H3
• InChIKey: BNNMMUQCRBAKDP-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methylbutyl)benzamide?

The IUPAC name of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methylbutyl)benzamide (CID 3329823) is N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methylbutyl)benzamide.

What is the SMILES notation for N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methylbutyl)benzamide?

The canonical SMILES for N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methylbutyl)benzamide is CCC(C)N(Cc1cccn1Cc1cccc(OC)c1)C(=O)CN(CCC(C)C)C(=O)c1cccc(F)c1.

What is the InChIKey of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methylbutyl)benzamide?

The InChIKey is BNNMMUQCRBAKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN3O3/c1-6-24(4)35(21-28-13-9-16-33(28)20-25-10-7-14-29(18-25)38-5)30(36)22-34(17-15-23(2)3)31(37)26-11-8-12-27(32)19-26/h7-14,16,18-19,23-24H,6,15,17,20-22H2,1-5H3.

What are the key properties of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methylbutyl)benzamide?

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methylbutyl)benzamide has a molecular weight of 521.68 g/mol, XLogP of 6.00, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 3329823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).