N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide

C35H39FN2O4 — CID 3902971

IUPACN-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CCCC)CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)cc1
InChIInChI=1S/C35H39FN2O4/c1-3-5-7-10-26-13-17-28(18-14-26)35(41)37(21-6-4-2)24-33(39)38(22-27-15-19-30(36)20-16-27)23-29-25-42-32-12-9-8-11-31(32)34(29)40/h8-9,11-20,25H,3-7,10,21-24H2,1-2H3
InChIKeyDOSSAMQQDCEYPT-UHFFFAOYSA-N
MW570.71 g/mol
LogP7.14
Rot. Bonds14

About N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide

N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide (PubChem CID 3902971) has the molecular formula C35H39FN2O4 and a molecular weight of 570.71 g/mol. Its IUPAC name is N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide
PubChem CID3902971
Molecular FormulaC35H39FN2O4
Molecular Weight570.71 g/mol
Exact Mass570.29
IUPAC NameN-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CCCC)CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)cc1
InChIInChI=1S/C35H39FN2O4/c1-3-5-7-10-26-13-17-28(18-14-26)35(41)37(21-6-4-2)24-33(39)38(22-27-15-19-30(36)20-16-27)23-29-25-42-32-12-9-8-11-31(32)34(29)40/h8-9,11-20,25H,3-7,10,21-24H2,1-2H3
InChIKeyDOSSAMQQDCEYPT-UHFFFAOYSA-N
XLogP7.14
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4004505
N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
CID 5042010
N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 3575030
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 5116613
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide
CID 3443500
4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 5146064
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
CID 4177386
2-[butyl-[(4-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 3444726
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide
CID 4586587
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide
CID 5145849
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-4-(trifluoromethyl)benzamide
CID 42785968
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methylbutyl)benzamide
CID 3970267

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide?
The IUPAC name of N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide (CID 3902971) is N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide.
What is the SMILES notation for N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide?
The canonical SMILES for N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(CCCC)CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)cc1.
What is the InChIKey of N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide?
The InChIKey is DOSSAMQQDCEYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN2O4/c1-3-5-7-10-26-13-17-28(18-14-26)35(41)37(21-6-4-2)24-33(39)38(22-27-15-19-30(36)20-16-27)23-29-25-42-32-12-9-8-11-31(32)34(29)40/h8-9,11-20,25H,3-7,10,21-24H2,1-2H3.
What are the key properties of N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide?
N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide has a molecular weight of 570.71 g/mol, XLogP of 7.14, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide is sourced from PubChem (CID 3902971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).