N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C25H20ClF6N5O — CID 121365020

IUPACN-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4cc(Cl)ccc4C(F)(F)F)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C25H20ClF6N5O/c1-15-9-34-36(11-15)12-16-2-4-17(5-3-16)13-37-14-20(22(35-37)25(30,31)32)23(38)33-10-18-8-19(26)6-7-21(18)24(27,28)29/h2-9,11,14H,10,12-13H2,1H3,(H,33,38)
InChIKeyJUBFFEWNQIXKCQ-UHFFFAOYSA-N
MW555.91 g/mol
LogP6.11
Rot. Bonds7

About N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 121365020) has the molecular formula C25H20ClF6N5O and a molecular weight of 555.91 g/mol. Its IUPAC name is N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID121365020
Molecular FormulaC25H20ClF6N5O
Molecular Weight555.91 g/mol
Exact Mass555.13
IUPAC NameN-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4cc(Cl)ccc4C(F)(F)F)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C25H20ClF6N5O/c1-15-9-34-36(11-15)12-16-2-4-17(5-3-16)13-37-14-20(22(35-37)25(30,31)32)23(38)33-10-18-8-19(26)6-7-21(18)24(27,28)29/h2-9,11,14H,10,12-13H2,1H3,(H,33,38)
InChIKeyJUBFFEWNQIXKCQ-UHFFFAOYSA-N
XLogP6.11
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.91
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 121365020) is N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4cc(Cl)ccc4C(F)(F)F)c(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JUBFFEWNQIXKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF6N5O/c1-15-9-34-36(11-15)12-16-2-4-17(5-3-16)13-37-14-20(22(35-37)25(30,31)32)23(38)33-10-18-8-19(26)6-7-21(18)24(27,28)29/h2-9,11,14H,10,12-13H2,1H3,(H,33,38).
What are the key properties of N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 555.91 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 121365020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).