4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide

C47H27F22N9O — CID 158164467

IUPAC4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide
SMILESFc1cccc(F)c1CNc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1c(F)cccc1F
InChIInChI=1S/C18H9F8N3O.C18H11F8N3.C11H7F6N3/c19-11-2-1-3-12(20)15(11)16(30)27-9-4-6-10(7-5-9)29-14(18(24,25)26)8-13(28-29)17(21,22)23;19-13-2-1-3-14(20)12(13)9-27-10-4-6-11(7-5-10)29-16(18(24,25)26)8-15(28-29)17(21,22)23;12-10(13,14)8-5-9(11(15,16)17)20(19-8)7-3-1-6(18)2-4-7/h1-8H,(H,27,30);1-8,27H,9H2;1-5H,18H2
InChIKeyFWRDRBOFSCOGFM-UHFFFAOYSA-N
MW1151.75 g/mol
LogP14.73
Rot. Bonds8

About 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide

4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 158164467) has the molecular formula C47H27F22N9O and a molecular weight of 1151.75 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide
PubChem CID158164467
Molecular FormulaC47H27F22N9O
Molecular Weight1151.75 g/mol
Exact Mass1151.20
IUPAC Name4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide
SMILESFc1cccc(F)c1CNc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1c(F)cccc1F
InChIInChI=1S/C18H9F8N3O.C18H11F8N3.C11H7F6N3/c19-11-2-1-3-12(20)15(11)16(30)27-9-4-6-10(7-5-9)29-14(18(24,25)26)8-13(28-29)17(21,22)23;19-13-2-1-3-14(20)12(13)9-27-10-4-6-11(7-5-10)29-16(18(24,25)26)8-15(28-29)17(21,22)23;12-10(13,14)8-5-9(11(15,16)17)20(19-8)7-3-1-6(18)2-4-7/h1-8H,(H,27,30);1-8,27H,9H2;1-5H,18H2
InChIKeyFWRDRBOFSCOGFM-UHFFFAOYSA-N
XLogP14.73
TPSA120.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.75
LogP ≤ 514.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3,5-Bis(trifluoromethyl)-1H-pyrazole-1-yl]phenyl]-2-fluorobenzamide
CID 10202049
N-[4-[3,5-Bis(trifluoromethyl)-1H-pyrazole-1-yl]phenyl]-2,3-difluorobenzamide
CID 10503003
N-[4-[3,5-Bis(trifluoromethyl)-1H-pyrazole-1-yl]phenyl]-2,5-difluorobenzamide
CID 10622741
N-[4-[3,5-Bis(trifluoromethyl)-1H-pyrazole-1-yl]phenyl]-2,3,5-trifluorobenzamide
CID 10718489
3-fluoro-N-{4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}benzamide
CID 1506174
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
CID 9887151
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-fluorobenzamide
CID 10180195
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-fluorobenzamide
CID 10180196
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide
CID 10296648
2,4-difluoro-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
CID 35761998
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,4,5-tetrafluorobenzamide
CID 53780256
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-difluorobenzamide
CID 53813414

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide (CID 158164467) is 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide is Fc1cccc(F)c1CNc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1c(F)cccc1F.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is FWRDRBOFSCOGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F8N3O.C18H11F8N3.C11H7F6N3/c19-11-2-1-3-12(20)15(11)16(30)27-9-4-6-10(7-5-9)29-14(18(24,25)26)8-13(28-29)17(21,22)23;19-13-2-1-3-14(20)12(13)9-27-10-4-6-11(7-5-10)29-16(18(24,25)26)8-15(28-29)17(21,22)23;12-10(13,14)8-5-9(11(15,16)17)20(19-8)7-3-1-6(18)2-4-7/h1-8H,(H,27,30);1-8,27H,9H2;1-5H,18H2.
What are the key properties of 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide?
4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 1151.75 g/mol, XLogP of 14.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline;4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-[(2,6-difluorophenyl)methyl]aniline;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 158164467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).