N-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H35F3N4O3 — CID 174495422

IUPACN-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILES[H]/N=C(/C[C@@H](C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C1CCC(c2ccc(C(=O)N(C)C)cc2)CC1
InChIInChI=1S/C29H35F3N4O3/c1-18(35-26(37)17-34-27(38)23-5-4-6-24(16-23)29(30,31)32)15-25(33)21-11-7-19(8-12-21)20-9-13-22(14-10-20)28(39)36(2)3/h4-6,9-10,13-14,16,18-19,21,33H,7-8,11-12,15,17H2,1-3H3,(H,34,38)(H,35,37)/b33-25-/t18-,19?,21?/m1/s1
InChIKeyYJHHPQVBVULWMQ-GCUVZOLKSA-N
MW544.62 g/mol
LogP5.03
Rot. Bonds9

About N-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 174495422) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID174495422
Molecular FormulaC29H35F3N4O3
Molecular Weight544.62 g/mol
Exact Mass544.27
IUPAC NameN-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILES[H]/N=C(/C[C@@H](C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C1CCC(c2ccc(C(=O)N(C)C)cc2)CC1
InChIInChI=1S/C29H35F3N4O3/c1-18(35-26(37)17-34-27(38)23-5-4-6-24(16-23)29(30,31)32)15-25(33)21-11-7-19(8-12-21)20-9-13-22(14-10-20)28(39)36(2)3/h4-6,9-10,13-14,16,18-19,21,33H,7-8,11-12,15,17H2,1-3H3,(H,34,38)(H,35,37)/b33-25-/t18-,19?,21?/m1/s1
InChIKeyYJHHPQVBVULWMQ-GCUVZOLKSA-N
XLogP5.03
TPSA102.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 174482172
N-[2-[[(2R)-4-[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 174482156
N-[2-[[1-[4-(4-carbamoylphenyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91384386
3-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,N-dimethylbenzamide
CID 66787496
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
N-[2-oxo-2-[[2-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 22143232
cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid
CID 69458671
N-[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285531
N-[2-[[(3R)-1-[4-[4-[hydroxy(pyridin-3-yl)methyl]phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787607
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
N-[2-[(1-amino-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91393192

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 174495422) is N-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is [H]/N=C(/C[C@@H](C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C1CCC(c2ccc(C(=O)N(C)C)cc2)CC1.
What is the InChIKey of N-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YJHHPQVBVULWMQ-GCUVZOLKSA-N. The full InChI is InChI=1S/C29H35F3N4O3/c1-18(35-26(37)17-34-27(38)23-5-4-6-24(16-23)29(30,31)32)15-25(33)21-11-7-19(8-12-21)20-9-13-22(14-10-20)28(39)36(2)3/h4-6,9-10,13-14,16,18-19,21,33H,7-8,11-12,15,17H2,1-3H3,(H,34,38)(H,35,37)/b33-25-/t18-,19?,21?/m1/s1.
What are the key properties of N-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 544.62 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 174495422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).