2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C25H27Cl2F3N4O — CID 70919544

IUPAC2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCC1=NN(c2ccc(Cl)cc2)C(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)C1
InChIInChI=1S/C25H27Cl2F3N4O/c1-15-12-23(34(33-15)20-9-5-18(26)6-10-20)31-14-16-2-7-19(8-3-16)32-24(35)21-13-17(25(28,29)30)4-11-22(21)27/h4-6,9-11,13,16,19,23,31H,2-3,7-8,12,14H2,1H3,(H,32,35)
InChIKeyDNZCDROPQDGSJM-UHFFFAOYSA-N
MW527.42 g/mol
LogP6.50
Rot. Bonds6

About 2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 70919544) has the molecular formula C25H27Cl2F3N4O and a molecular weight of 527.42 g/mol. Its IUPAC name is 2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID70919544
Molecular FormulaC25H27Cl2F3N4O
Molecular Weight527.42 g/mol
Exact Mass526.15
IUPAC Name2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCC1=NN(c2ccc(Cl)cc2)C(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)C1
InChIInChI=1S/C25H27Cl2F3N4O/c1-15-12-23(34(33-15)20-9-5-18(26)6-10-20)31-14-16-2-7-19(8-3-16)32-24(35)21-13-17(25(28,29)30)4-11-22(21)27/h4-6,9-11,13,16,19,23,31H,2-3,7-8,12,14H2,1H3,(H,32,35)
InChIKeyDNZCDROPQDGSJM-UHFFFAOYSA-N
XLogP6.50
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 70919544) is 2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is CC1=NN(c2ccc(Cl)cc2)C(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)C1.
What is the InChIKey of 2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is DNZCDROPQDGSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2F3N4O/c1-15-12-23(34(33-15)20-9-5-18(26)6-10-20)31-14-16-2-7-19(8-3-16)32-24(35)21-13-17(25(28,29)30)4-11-22(21)27/h4-6,9-11,13,16,19,23,31H,2-3,7-8,12,14H2,1H3,(H,32,35).
What are the key properties of 2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 527.42 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 70919544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).