N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide

C30H31F3N2O3 — CID 176687158

IUPACN-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
SMILESO=C(NCc1ccc(F)cc1)C(c1ccccc1)N(CC1CCC(F)(F)C1)C(=O)CCc1ccc(O)cc1
InChIInChI=1S/C30H31F3N2O3/c31-25-11-6-22(7-12-25)19-34-29(38)28(24-4-2-1-3-5-24)35(20-23-16-17-30(32,33)18-23)27(37)15-10-21-8-13-26(36)14-9-21/h1-9,11-14,23,28,36H,10,15-20H2,(H,34,38)
InChIKeyUMKVHEQRLGQGRN-UHFFFAOYSA-N
MW524.58 g/mol
LogP5.79
Rot. Bonds10

About N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide

N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 176687158) has the molecular formula C30H31F3N2O3 and a molecular weight of 524.58 g/mol. Its IUPAC name is N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
PubChem CID176687158
Molecular FormulaC30H31F3N2O3
Molecular Weight524.58 g/mol
Exact Mass524.23
IUPAC NameN-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
SMILESO=C(NCc1ccc(F)cc1)C(c1ccccc1)N(CC1CCC(F)(F)C1)C(=O)CCc1ccc(O)cc1
InChIInChI=1S/C30H31F3N2O3/c31-25-11-6-22(7-12-25)19-34-29(38)28(24-4-2-1-3-5-24)35(20-23-16-17-30(32,33)18-23)27(37)15-10-21-8-13-26(36)14-9-21/h1-9,11-14,23,28,36H,10,15-20H2,(H,34,38)
InChIKeyUMKVHEQRLGQGRN-UHFFFAOYSA-N
XLogP5.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide
CID 176686989
N-(2,2-difluoroethyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 176686999
N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide
CID 176687244
N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide
CID 176686457
N-[(4-fluorophenyl)methyl]-N-[2-(3-methylbutylamino)-2-oxo-1-phenylethyl]-3-phenylpropanamide
CID 133238286
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide
CID 133238067
N-[2-(ethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
CID 133238256
N-benzyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-2-phenylacetamide
CID 133238234
2-(diethylamino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 56538273
N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(3-propan-2-yloxypropylamino)ethyl]-3-phenylpropanamide
CID 133238282
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 133238068
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 40819241

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide (CID 176687158) is N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide is O=C(NCc1ccc(F)cc1)C(c1ccccc1)N(CC1CCC(F)(F)C1)C(=O)CCc1ccc(O)cc1.
What is the InChIKey of N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is UMKVHEQRLGQGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O3/c31-25-11-6-22(7-12-25)19-34-29(38)28(24-4-2-1-3-5-24)35(20-23-16-17-30(32,33)18-23)27(37)15-10-21-8-13-26(36)14-9-21/h1-9,11-14,23,28,36H,10,15-20H2,(H,34,38).
What are the key properties of N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide?
N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 524.58 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 176687158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).