N-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide

C31H21ClF6N4O3 — CID 122586001

IUPACN-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide
SMILESCc1nc(-c2ccc(OC(F)(F)F)cc2)c(-c2cc(-c3cccc(NC(=O)C4CC4)c3)ccc2-n2nc(C(F)(F)F)cc2Cl)o1
InChIInChI=1S/C31H21ClF6N4O3/c1-16-39-27(17-7-10-22(11-8-17)45-31(36,37)38)28(44-16)23-14-20(19-3-2-4-21(13-19)40-29(43)18-5-6-18)9-12-24(23)42-26(32)15-25(41-42)30(33,34)35/h2-4,7-15,18H,5-6H2,1H3,(H,40,43)
InChIKeyPXWOMQUONTWLKN-UHFFFAOYSA-N
MW646.98 g/mol
LogP9.09
Rot. Bonds7

About N-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide

N-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide (PubChem CID 122586001) has the molecular formula C31H21ClF6N4O3 and a molecular weight of 646.98 g/mol. Its IUPAC name is N-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide
PubChem CID122586001
Molecular FormulaC31H21ClF6N4O3
Molecular Weight646.98 g/mol
Exact Mass646.12
IUPAC NameN-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide
SMILESCc1nc(-c2ccc(OC(F)(F)F)cc2)c(-c2cc(-c3cccc(NC(=O)C4CC4)c3)ccc2-n2nc(C(F)(F)F)cc2Cl)o1
InChIInChI=1S/C31H21ClF6N4O3/c1-16-39-27(17-7-10-22(11-8-17)45-31(36,37)38)28(44-16)23-14-20(19-3-2-4-21(13-19)40-29(43)18-5-6-18)9-12-24(23)42-26(32)15-25(41-42)30(33,34)35/h2-4,7-15,18H,5-6H2,1H3,(H,40,43)
InChIKeyPXWOMQUONTWLKN-UHFFFAOYSA-N
XLogP9.09
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.98
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[3-(sulfamoylamino)phenyl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 135260178
methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate
CID 122586010
4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole
CID 122586002
2-methyl-5-[5-(3-methylsulfinylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 90447031
2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 122599656
2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide
CID 144721001
1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide
CID 122599638
ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate
CID 90462851
N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide
CID 122599727
2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole
CID 90447074
N-(2-hydroxy-2-methylpropyl)-1-methyl-5-[4-(3-methylsulfinylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide
CID 135268012
4-amino-N-[3-(trifluoromethoxy)phenyl]cyclohexane-1-carboxamide
CID 60848453

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide (CID 122586001) is N-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide is Cc1nc(-c2ccc(OC(F)(F)F)cc2)c(-c2cc(-c3cccc(NC(=O)C4CC4)c3)ccc2-n2nc(C(F)(F)F)cc2Cl)o1.
What is the InChIKey of N-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide?
The InChIKey is PXWOMQUONTWLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClF6N4O3/c1-16-39-27(17-7-10-22(11-8-17)45-31(36,37)38)28(44-16)23-14-20(19-3-2-4-21(13-19)40-29(43)18-5-6-18)9-12-24(23)42-26(32)15-25(41-42)30(33,34)35/h2-4,7-15,18H,5-6H2,1H3,(H,40,43).
What are the key properties of N-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide?
N-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide has a molecular weight of 646.98 g/mol, XLogP of 9.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 122586001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).