N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide

C30H31Cl2FN2O3 — CID 133212593

IUPACN-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F
InChIInChI=1S/C30H31Cl2FN2O3/c31-24-14-9-15-25(32)23(24)19-35(29(36)20-38-28-17-8-7-16-26(28)33)27(18-21-10-3-1-4-11-21)30(37)34-22-12-5-2-6-13-22/h1,3-4,7-11,14-17,22,27H,2,5-6,12-13,18-20H2,(H,34,37)
InChIKeyHTYCAMBDNUCDQH-UHFFFAOYSA-N
MW557.49 g/mol
LogP6.60
Rot. Bonds10

About N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133212593) has the molecular formula C30H31Cl2FN2O3 and a molecular weight of 557.49 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID133212593
Molecular FormulaC30H31Cl2FN2O3
Molecular Weight557.49 g/mol
Exact Mass556.17
IUPAC NameN-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F
InChIInChI=1S/C30H31Cl2FN2O3/c31-24-14-9-15-25(32)23(24)19-35(29(36)20-38-28-17-8-7-16-26(28)33)27(18-21-10-3-1-4-11-21)30(37)34-22-12-5-2-6-13-22/h1,3-4,7-11,14-17,22,27H,2,5-6,12-13,18-20H2,(H,34,37)
InChIKeyHTYCAMBDNUCDQH-UHFFFAOYSA-N
XLogP6.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-(2-fluorophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175884
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 100662131
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100656844
2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154157
(2R)-N-cyclohexyl-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585674
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100661405
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100543108
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100541914
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100661957
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100541369
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212520
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100662028

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide (CID 133212593) is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F.
What is the InChIKey of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is HTYCAMBDNUCDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2FN2O3/c31-24-14-9-15-25(32)23(24)19-35(29(36)20-38-28-17-8-7-16-26(28)33)27(18-21-10-3-1-4-11-21)30(37)34-22-12-5-2-6-13-22/h1,3-4,7-11,14-17,22,27H,2,5-6,12-13,18-20H2,(H,34,37).
What are the key properties of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide?
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 557.49 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133212593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).