N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide

C33H42FN3O4 — CID 3676757

IUPACN-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide
SMILESCCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C33H42FN3O4/c1-4-5-17-36(33(39)26-19-30(40-2)21-31(20-26)41-3)24-32(38)37(28-10-7-6-8-11-28)23-29-12-9-18-35(29)22-25-13-15-27(34)16-14-25/h9,12-16,18-21,28H,4-8,10-11,17,22-24H2,1-3H3
InChIKeyATUJBUIPPBFTFG-UHFFFAOYSA-N
MW563.71 g/mol
LogP6.30
Rot. Bonds13

About N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide

N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide (PubChem CID 3676757) has the molecular formula C33H42FN3O4 and a molecular weight of 563.71 g/mol. Its IUPAC name is N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide
PubChem CID3676757
Molecular FormulaC33H42FN3O4
Molecular Weight563.71 g/mol
Exact Mass563.32
IUPAC NameN-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide
SMILESCCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C33H42FN3O4/c1-4-5-17-36(33(39)26-19-30(40-2)21-31(20-26)41-3)24-32(38)37(28-10-7-6-8-11-28)23-29-12-9-18-35(29)22-25-13-15-27(34)16-14-25/h9,12-16,18-21,28H,4-8,10-11,17,22-24H2,1-3H3
InChIKeyATUJBUIPPBFTFG-UHFFFAOYSA-N
XLogP6.30
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide
CID 3878110
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 4037547
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide
CID 3908246
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
CID 3941732
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 5023389
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 4691785
2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 5001570
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 4685996
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-pentylbenzamide
CID 3961367
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide
CID 3918485
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide
CID 3982413
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide
CID 5132299

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide (CID 3676757) is N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide is CCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide?
The InChIKey is ATUJBUIPPBFTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O4/c1-4-5-17-36(33(39)26-19-30(40-2)21-31(20-26)41-3)24-32(38)37(28-10-7-6-8-11-28)23-29-12-9-18-35(29)22-25-13-15-27(34)16-14-25/h9,12-16,18-21,28H,4-8,10-11,17,22-24H2,1-3H3.
What are the key properties of N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide?
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide has a molecular weight of 563.71 g/mol, XLogP of 6.30, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 3676757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).