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

C24H21F4N5O — CID 162369093

IUPACN-[(2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccccc4F)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C24H21F4N5O/c1-16-10-30-32(12-16)13-17-6-8-18(9-7-17)14-33-15-20(22(31-33)24(26,27)28)23(34)29-11-19-4-2-3-5-21(19)25/h2-10,12,15H,11,13-14H2,1H3,(H,29,34)
InChIKeyJSPFEVIBZICBMR-UHFFFAOYSA-N
MW471.46 g/mol
LogP4.57
Rot. Bonds7

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

N-[(2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 162369093) has the molecular formula C24H21F4N5O and a molecular weight of 471.46 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID162369093
Molecular FormulaC24H21F4N5O
Molecular Weight471.46 g/mol
Exact Mass471.17
IUPAC NameN-[(2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccccc4F)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C24H21F4N5O/c1-16-10-30-32(12-16)13-17-6-8-18(9-7-17)14-33-15-20(22(31-33)24(26,27)28)23(34)29-11-19-4-2-3-5-21(19)25/h2-10,12,15H,11,13-14H2,1H3,(H,29,34)
InChIKeyJSPFEVIBZICBMR-UHFFFAOYSA-N
XLogP4.57
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 162369093) is N-[(2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccccc4F)c(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JSPFEVIBZICBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O/c1-16-10-30-32(12-16)13-17-6-8-18(9-7-17)14-33-15-20(22(31-33)24(26,27)28)23(34)29-11-19-4-2-3-5-21(19)25/h2-10,12,15H,11,13-14H2,1H3,(H,29,34).
What are the key properties of N-[(2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 471.46 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 162369093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).