5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

C26H28F3N5O — CID 130363892

IUPAC5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(-c4ccn[nH]4)ccc32)CC(C)(C)C1
InChIInChI=1S/C26H28F3N5O/c1-16-12-19(15-25(2,3)14-16)34-23-9-4-17(21-10-11-30-33-21)13-22(23)32-24(34)31-18-5-7-20(8-6-18)35-26(27,28)29/h4-11,13,16,19H,12,14-15H2,1-3H3,(H,30,33)(H,31,32)/t16-,19+/m0/s1
InChIKeyPEEVXZMPBDEIMD-QFBILLFUSA-N
MW483.54 g/mol
LogP7.46
Rot. Bonds5

About 5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (PubChem CID 130363892) has the molecular formula C26H28F3N5O and a molecular weight of 483.54 g/mol. Its IUPAC name is 5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
PubChem CID130363892
Molecular FormulaC26H28F3N5O
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(-c4ccn[nH]4)ccc32)CC(C)(C)C1
InChIInChI=1S/C26H28F3N5O/c1-16-12-19(15-25(2,3)14-16)34-23-9-4-17(21-10-11-30-33-21)13-22(23)32-24(34)31-18-5-7-20(8-6-18)35-26(27,28)29/h4-11,13,16,19H,12,14-15H2,1-3H3,(H,30,33)(H,31,32)/t16-,19+/m0/s1
InChIKeyPEEVXZMPBDEIMD-QFBILLFUSA-N
XLogP7.46
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The IUPAC name of 5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (CID 130363892) is 5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.
What is the SMILES notation for 5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The canonical SMILES for 5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(-c4ccn[nH]4)ccc32)CC(C)(C)C1.
What is the InChIKey of 5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The InChIKey is PEEVXZMPBDEIMD-QFBILLFUSA-N. The full InChI is InChI=1S/C26H28F3N5O/c1-16-12-19(15-25(2,3)14-16)34-23-9-4-17(21-10-11-30-33-21)13-22(23)32-24(34)31-18-5-7-20(8-6-18)35-26(27,28)29/h4-11,13,16,19H,12,14-15H2,1-3H3,(H,30,33)(H,31,32)/t16-,19+/m0/s1.
What are the key properties of 5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine has a molecular weight of 483.54 g/mol, XLogP of 7.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is sourced from PubChem (CID 130363892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).