3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide

C31H30ClFN2O4 — CID 4986155

IUPAC3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C31H30ClFN2O4/c1-21(2)14-15-34(31(38)23-6-5-7-25(32)16-23)19-29(36)35(17-22-10-12-26(33)13-11-22)18-24-20-39-28-9-4-3-8-27(28)30(24)37/h3-13,16,20-21H,14-15,17-19H2,1-2H3
InChIKeyDOUNABWRFZDFKA-UHFFFAOYSA-N
MW549.04 g/mol
LogP6.30
Rot. Bonds10

About 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide

3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide (PubChem CID 4986155) has the molecular formula C31H30ClFN2O4 and a molecular weight of 549.04 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
PubChem CID4986155
Molecular FormulaC31H30ClFN2O4
Molecular Weight549.04 g/mol
Exact Mass548.19
IUPAC Name3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C31H30ClFN2O4/c1-21(2)14-15-34(31(38)23-6-5-7-25(32)16-23)19-29(36)35(17-22-10-12-26(33)13-11-22)18-24-20-39-28-9-4-3-8-27(28)30(24)37/h3-13,16,20-21H,14-15,17-19H2,1-2H3
InChIKeyDOUNABWRFZDFKA-UHFFFAOYSA-N
XLogP6.30
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.04
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 1376450
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3-chloro-N-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]benzamide
CID 2525613
US11014963, Example 1
CID 137365523
US11014963, Example 4
CID 137365535
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CID 137657727
[1-(4-Chlorobenzoyl)-3-piperidinyl](2-methoxyphenyl)methanone
CID 45179511
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CID 46703958
N-[2-[[2-(3-chlorophenyl)acetyl]amino]ethyl]-3-(5-fluoro-2-methoxyphenyl)benzamide
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N-[2-[(3-chlorobenzoyl)amino]ethyl]-3-(5-fluoro-2-methoxyphenyl)benzamide
CID 134800977

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide?
The IUPAC name of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide (CID 4986155) is 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide is CC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide?
The InChIKey is DOUNABWRFZDFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN2O4/c1-21(2)14-15-34(31(38)23-6-5-7-25(32)16-23)19-29(36)35(17-22-10-12-26(33)13-11-22)18-24-20-39-28-9-4-3-8-27(28)30(24)37/h3-13,16,20-21H,14-15,17-19H2,1-2H3.
What are the key properties of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide?
3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide has a molecular weight of 549.04 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 4986155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).