N-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C26H25F3N4O2 — CID 46100615

IUPACN-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc2oc(CN(C(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)C3CCCCC3)nc2c1
InChIInChI=1S/C26H25F3N4O2/c1-17-12-13-22-21(14-17)31-23(35-22)16-32(18-8-4-2-5-9-18)25(34)20-15-30-33(24(20)26(27,28)29)19-10-6-3-7-11-19/h3,6-7,10-15,18H,2,4-5,8-9,16H2,1H3
InChIKeyBPLXUOJPKMTNIG-UHFFFAOYSA-N
MW482.51 g/mol
LogP6.32
Rot. Bonds5

About N-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46100615) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is N-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46100615
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC NameN-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc2oc(CN(C(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)C3CCCCC3)nc2c1
InChIInChI=1S/C26H25F3N4O2/c1-17-12-13-22-21(14-17)31-23(35-22)16-32(18-8-4-2-5-9-18)25(34)20-15-30-33(24(20)26(27,28)29)19-10-6-3-7-11-19/h3,6-7,10-15,18H,2,4-5,8-9,16H2,1H3
InChIKeyBPLXUOJPKMTNIG-UHFFFAOYSA-N
XLogP6.32
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
CID 24790749
2-butyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 24794231
6-(3-Benzooxazol-2-yl-phenyl)-pyrrolo[3,4-b]pyridine-5,7-dione
CID 649463
[3-(1,3-Benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90286221
2-(2-methoxyethyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1,3-benzoxazole-6-carboxamide
CID 24790588
2-butyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 24791010
2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 24792964
N-[1-(1-methylpyrazol-4-yl)ethyl]-2-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 24793866
2-butyl-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-1,3-benzoxazole-5-carboxamide
CID 24817434
US9951086, Example 67
CID 118173073
US9138494, Example 3
CID 118375232
US10889564, Example 33
CID 129104716

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46100615) is N-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc2oc(CN(C(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)C3CCCCC3)nc2c1.
What is the InChIKey of N-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BPLXUOJPKMTNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2/c1-17-12-13-22-21(14-17)31-23(35-22)16-32(18-8-4-2-5-9-18)25(34)20-15-30-33(24(20)26(27,28)29)19-10-6-3-7-11-19/h3,6-7,10-15,18H,2,4-5,8-9,16H2,1H3.
What are the key properties of N-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 482.51 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46100615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).