N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide

C21H23F6N5O — CID 88534790

IUPACN-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESC[C@H](/N=C(/NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(C(F)(F)F)[nH]n1)C1CCCCC1
InChIInChI=1S/C21H23F6N5O/c1-12(13-5-3-2-4-6-13)28-19(29-17-11-16(31-32-17)21(25,26)27)30-18(33)14-7-9-15(10-8-14)20(22,23)24/h7-13H,2-6H2,1H3,(H3,28,29,30,31,32,33)/t12-/m0/s1
InChIKeyXZEJMKCWVLZDCY-LBPRGKRZSA-N
MW475.44 g/mol
LogP5.61
Rot. Bonds4

About N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 88534790) has the molecular formula C21H23F6N5O and a molecular weight of 475.44 g/mol. Its IUPAC name is N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID88534790
Molecular FormulaC21H23F6N5O
Molecular Weight475.44 g/mol
Exact Mass475.18
IUPAC NameN-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESC[C@H](/N=C(/NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(C(F)(F)F)[nH]n1)C1CCCCC1
InChIInChI=1S/C21H23F6N5O/c1-12(13-5-3-2-4-6-13)28-19(29-17-11-16(31-32-17)21(25,26)27)30-18(33)14-7-9-15(10-8-14)20(22,23)24/h7-13H,2-6H2,1H3,(H3,28,29,30,31,32,33)/t12-/m0/s1
InChIKeyXZEJMKCWVLZDCY-LBPRGKRZSA-N
XLogP5.61
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.61
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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Frequently Asked Questions

What is the IUPAC name of N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 88534790) is N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide is C[C@H](/N=C(/NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(C(F)(F)F)[nH]n1)C1CCCCC1.
What is the InChIKey of N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is XZEJMKCWVLZDCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23F6N5O/c1-12(13-5-3-2-4-6-13)28-19(29-17-11-16(31-32-17)21(25,26)27)30-18(33)14-7-9-15(10-8-14)20(22,23)24/h7-13H,2-6H2,1H3,(H3,28,29,30,31,32,33)/t12-/m0/s1.
What are the key properties of N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 475.44 g/mol, XLogP of 5.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 88534790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).