N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C25H19ClF7N5O — CID 121365161

IUPACN-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(C(F)(F)F)ccc(Cl)c4F)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C25H19ClF7N5O/c1-14-8-35-37(10-14)11-15-2-4-16(5-3-15)12-38-13-18(22(36-38)25(31,32)33)23(39)34-9-17-19(24(28,29)30)6-7-20(26)21(17)27/h2-8,10,13H,9,11-12H2,1H3,(H,34,39)
InChIKeyKVPLENMFVKIMRG-UHFFFAOYSA-N
MW573.90 g/mol
LogP6.24
Rot. Bonds7

About N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 121365161) has the molecular formula C25H19ClF7N5O and a molecular weight of 573.90 g/mol. Its IUPAC name is N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID121365161
Molecular FormulaC25H19ClF7N5O
Molecular Weight573.90 g/mol
Exact Mass573.12
IUPAC NameN-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(C(F)(F)F)ccc(Cl)c4F)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C25H19ClF7N5O/c1-14-8-35-37(10-14)11-15-2-4-16(5-3-15)12-38-13-18(22(36-38)25(31,32)33)23(39)34-9-17-19(24(28,29)30)6-7-20(26)21(17)27/h2-8,10,13H,9,11-12H2,1H3,(H,34,39)
InChIKeyKVPLENMFVKIMRG-UHFFFAOYSA-N
XLogP6.24
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.90
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 121365161) is N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(C(F)(F)F)ccc(Cl)c4F)c(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KVPLENMFVKIMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF7N5O/c1-14-8-35-37(10-14)11-15-2-4-16(5-3-15)12-38-13-18(22(36-38)25(31,32)33)23(39)34-9-17-19(24(28,29)30)6-7-20(26)21(17)27/h2-8,10,13H,9,11-12H2,1H3,(H,34,39).
What are the key properties of N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 573.90 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 121365161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).