2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C19H21Cl2F3N4O — CID 58317324

IUPAC2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1[nH]nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1Cl
InChIInChI=1S/C19H21Cl2F3N4O/c1-10-16(21)17(28-27-10)25-9-11-2-5-13(6-3-11)26-18(29)14-8-12(19(22,23)24)4-7-15(14)20/h4,7-8,11,13H,2-3,5-6,9H2,1H3,(H,26,29)(H2,25,27,28)
InChIKeyODOOLGUWNGGHCV-UHFFFAOYSA-N
MW449.30 g/mol
LogP5.44
Rot. Bonds5

About 2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 58317324) has the molecular formula C19H21Cl2F3N4O and a molecular weight of 449.30 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID58317324
Molecular FormulaC19H21Cl2F3N4O
Molecular Weight449.30 g/mol
Exact Mass448.10
IUPAC Name2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1[nH]nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1Cl
InChIInChI=1S/C19H21Cl2F3N4O/c1-10-16(21)17(28-27-10)25-9-11-2-5-13(6-3-11)26-18(29)14-8-12(19(22,23)24)4-7-15(14)20/h4,7-8,11,13H,2-3,5-6,9H2,1H3,(H,26,29)(H2,25,27,28)
InChIKeyODOOLGUWNGGHCV-UHFFFAOYSA-N
XLogP5.44
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 58317324) is 2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is Cc1[nH]nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1Cl.
What is the InChIKey of 2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is ODOOLGUWNGGHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2F3N4O/c1-10-16(21)17(28-27-10)25-9-11-2-5-13(6-3-11)26-18(29)14-8-12(19(22,23)24)4-7-15(14)20/h4,7-8,11,13H,2-3,5-6,9H2,1H3,(H,26,29)(H2,25,27,28).
What are the key properties of 2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 449.30 g/mol, XLogP of 5.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).