N-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide

C29H32F3N3O3 — CID 11295458

IUPACN-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
SMILESC[C@@H](CNc1cc(F)cc(F)c1)NC(=O)C(CC1CCCCC1)NC(=O)c1ccc(-c2cccc(F)c2)o1
InChIInChI=1S/C29H32F3N3O3/c1-18(17-33-24-15-22(31)14-23(32)16-24)34-28(36)25(12-19-6-3-2-4-7-19)35-29(37)27-11-10-26(38-27)20-8-5-9-21(30)13-20/h5,8-11,13-16,18-19,25,33H,2-4,6-7,12,17H2,1H3,(H,34,36)(H,35,37)/t18-,25?/m0/s1
InChIKeyFWYDETPPVQLWIK-CPFIQGLUSA-N
MW527.59 g/mol
LogP6.05
Rot. Bonds10

About N-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide

N-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide (PubChem CID 11295458) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
PubChem CID11295458
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC NameN-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
SMILESC[C@@H](CNc1cc(F)cc(F)c1)NC(=O)C(CC1CCCCC1)NC(=O)c1ccc(-c2cccc(F)c2)o1
InChIInChI=1S/C29H32F3N3O3/c1-18(17-33-24-15-22(31)14-23(32)16-24)34-28(36)25(12-19-6-3-2-4-7-19)35-29(37)27-11-10-26(38-27)20-8-5-9-21(30)13-20/h5,8-11,13-16,18-19,25,33H,2-4,6-7,12,17H2,1H3,(H,34,36)(H,35,37)/t18-,25?/m0/s1
InChIKeyFWYDETPPVQLWIK-CPFIQGLUSA-N
XLogP6.05
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(2,3-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
CID 91284081
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
CID 91053785
N-[(2S)-3-cyclohexyl-1-oxo-1-[(5-oxo-2-propan-2-yloxyoxolan-3-yl)amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
CID 11443421
N-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
CID 89305981
tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate
CID 58999692
N-[(2S)-3-cyclopentyl-1-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
CID 58999666
4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid
CID 11753419
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 91340434
4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid
CID 174503244
5-(3-methylphenyl)-N-propan-2-ylfuran-2-carboxamide
CID 151471229
(2S)-2-amino-3-cyclohexyl-N-[(2S)-1-(4-hydroxyanilino)propan-2-yl]propanamide
CID 69195150
N-butan-2-yl-5-[[cyclohexyl-[(3-fluorophenyl)methyl]amino]methyl]furan-2-carboxamide
CID 3652203

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
The IUPAC name of N-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide (CID 11295458) is N-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide is C[C@@H](CNc1cc(F)cc(F)c1)NC(=O)C(CC1CCCCC1)NC(=O)c1ccc(-c2cccc(F)c2)o1.
What is the InChIKey of N-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
The InChIKey is FWYDETPPVQLWIK-CPFIQGLUSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-18(17-33-24-15-22(31)14-23(32)16-24)34-28(36)25(12-19-6-3-2-4-7-19)35-29(37)27-11-10-26(38-27)20-8-5-9-21(30)13-20/h5,8-11,13-16,18-19,25,33H,2-4,6-7,12,17H2,1H3,(H,34,36)(H,35,37)/t18-,25?/m0/s1.
What are the key properties of N-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
N-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclohexyl-1-[[(2S)-1-(3,5-difluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide is sourced from PubChem (CID 11295458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).