4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide

C30H29F6N3O5S — CID 135257541

IUPAC4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide
SMILESC[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1F)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C30H29F6N3O5S/c1-16(38(2)45(43,44)28-26(35)24(33)23(32)25(34)27(28)36)30(41)39(22-13-12-20(14-21(22)31)29(40)37-42)15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h8-14,16,18,42H,3-7,15H2,1-2H3,(H,37,40)/t16-/m1/s1
InChIKeyKBMLZVOAQHNHLG-MRXNPFEDSA-N
MW657.63 g/mol
LogP5.93
Rot. Bonds9

About 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide

4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide (PubChem CID 135257541) has the molecular formula C30H29F6N3O5S and a molecular weight of 657.63 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide
PubChem CID135257541
Molecular FormulaC30H29F6N3O5S
Molecular Weight657.63 g/mol
Exact Mass657.17
IUPAC Name4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide
SMILESC[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1F)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C30H29F6N3O5S/c1-16(38(2)45(43,44)28-26(35)24(33)23(32)25(34)27(28)36)30(41)39(22-13-12-20(14-21(22)31)29(40)37-42)15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h8-14,16,18,42H,3-7,15H2,1-2H3,(H,37,40)/t16-/m1/s1
InChIKeyKBMLZVOAQHNHLG-MRXNPFEDSA-N
XLogP5.93
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.63
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-fluorobenzoic acid
CID 135257742
4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide
CID 161349066
3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide
CID 135257714
4-(4-cyclohexylphenoxy)-3-fluoro-N-hydroxybenzamide
CID 146305948
(2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 135257699
4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid
CID 135257845
3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]benzoic acid
CID 135257698
4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 67483833
4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 67483835
4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
CID 73334352
N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 86281861
N-hydroxy-4-[[2-methylpropyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]benzamide
CID 155155859

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide?
The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide (CID 135257541) is 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide.
What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide?
The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide is C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1F)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide?
The InChIKey is KBMLZVOAQHNHLG-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H29F6N3O5S/c1-16(38(2)45(43,44)28-26(35)24(33)23(32)25(34)27(28)36)30(41)39(22-13-12-20(14-21(22)31)29(40)37-42)15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h8-14,16,18,42H,3-7,15H2,1-2H3,(H,37,40)/t16-/m1/s1.
What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide?
4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide has a molecular weight of 657.63 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide is sourced from PubChem (CID 135257541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).