N-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide

C24H26F3N3O2 — CID 57382724

IUPACN-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESO=C(N/C(=N\C1CCC(O)CC1)Nc1ccccc1C1CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H26F3N3O2/c25-24(26,27)17-9-7-16(8-10-17)22(32)30-23(28-18-11-13-19(31)14-12-18)29-21-4-2-1-3-20(21)15-5-6-15/h1-4,7-10,15,18-19,31H,5-6,11-14H2,(H2,28,29,30,32)
InChIKeyDKVBUDOTZIMNHL-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.08
Rot. Bonds4

About N-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 57382724) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID57382724
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC NameN-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESO=C(N/C(=N\C1CCC(O)CC1)Nc1ccccc1C1CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H26F3N3O2/c25-24(26,27)17-9-7-16(8-10-17)22(32)30-23(28-18-11-13-19(31)14-12-18)29-21-4-2-1-3-20(21)15-5-6-15/h1-4,7-10,15,18-19,31H,5-6,11-14H2,(H2,28,29,30,32)
InChIKeyDKVBUDOTZIMNHL-UHFFFAOYSA-N
XLogP5.08
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N'-(4-hydroxycyclohexyl)-N-[4-(trifluoromethyl)phenyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 57383239
N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 57378361
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785
N-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)benzamide
CID 106124320
(3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134415963
N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-4-(trifluoromethyl)benzamide
CID 108933525
N-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide
CID 118528997
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide
CID 67965786
1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine
CID 116515674
N-(2,3-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 2102456
N-(2-cyanophenyl)-4-(trifluoromethyl)benzamide
CID 9115538
(2-cyclopentylphenyl)urea
CID 154512225

Frequently Asked Questions

What is the IUPAC name of N-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 57382724) is N-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide is O=C(N/C(=N\C1CCC(O)CC1)Nc1ccccc1C1CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is DKVBUDOTZIMNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c25-24(26,27)17-9-7-16(8-10-17)22(32)30-23(28-18-11-13-19(31)14-12-18)29-21-4-2-1-3-20(21)15-5-6-15/h1-4,7-10,15,18-19,31H,5-6,11-14H2,(H2,28,29,30,32).
What are the key properties of N-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 445.49 g/mol, XLogP of 5.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 57382724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).