N-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide

C22H24F6N4O — CID 147899062

IUPACN-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide
SMILESC[C@H](C/C(=N\c1cc(C(F)(F)F)[nH]n1)NC(=O)c1ccc(C(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C22H24F6N4O/c1-13(14-5-3-2-4-6-14)11-18(29-19-12-17(31-32-19)22(26,27)28)30-20(33)15-7-9-16(10-8-15)21(23,24)25/h7-10,12-14H,2-6,11H2,1H3,(H2,29,30,31,32,33)/t13-/m1/s1
InChIKeyIDXFXQCRCWDNRE-CYBMUJFWSA-N
MW474.45 g/mol
LogP6.51
Rot. Bonds5

About N-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide

N-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 147899062) has the molecular formula C22H24F6N4O and a molecular weight of 474.45 g/mol. Its IUPAC name is N-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID147899062
Molecular FormulaC22H24F6N4O
Molecular Weight474.45 g/mol
Exact Mass474.19
IUPAC NameN-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide
SMILESC[C@H](C/C(=N\c1cc(C(F)(F)F)[nH]n1)NC(=O)c1ccc(C(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C22H24F6N4O/c1-13(14-5-3-2-4-6-14)11-18(29-19-12-17(31-32-19)22(26,27)28)30-20(33)15-7-9-16(10-8-15)21(23,24)25/h7-10,12-14H,2-6,11H2,1H3,(H2,29,30,31,32,33)/t13-/m1/s1
InChIKeyIDXFXQCRCWDNRE-CYBMUJFWSA-N
XLogP6.51
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 56.51
H-Bond Donors ≤ 52
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'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785
4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965830
N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 77440034
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide
CID 67965786
N-(1-piperidin-3-ylethyl)-4-(trifluoromethyl)benzamide;hydrochloride
CID 119473934
3-piperidin-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119696658
3-piperidin-4-yl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;hydrochloride
CID 119733513
3-piperidin-3-yl-N-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119671265
3-piperidin-3-yl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 119706901
N-(2-amino-2-cyclopropylethyl)-4-(trifluoromethyl)benzamide
CID 63767271
N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119707018
N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 110990591

Frequently Asked Questions

What is the IUPAC name of N-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide (CID 147899062) is N-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide is C[C@H](C/C(=N\c1cc(C(F)(F)F)[nH]n1)NC(=O)c1ccc(C(F)(F)F)cc1)C1CCCCC1.
What is the InChIKey of N-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is IDXFXQCRCWDNRE-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24F6N4O/c1-13(14-5-3-2-4-6-14)11-18(29-19-12-17(31-32-19)22(26,27)28)30-20(33)15-7-9-16(10-8-15)21(23,24)25/h7-10,12-14H,2-6,11H2,1H3,(H2,29,30,31,32,33)/t13-/m1/s1.
What are the key properties of N-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide?
N-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 474.45 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 147899062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).