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

C24H23Cl2F3N4O — CID 59186799

IUPAC2-chloro-N-[4-[[[4-(4-chlorophenyl)-1H-pyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNc2[nH]ncc2-c2ccc(Cl)cc2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H23Cl2F3N4O/c25-17-6-3-15(4-7-17)20-13-31-33-22(20)30-12-14-1-8-18(9-2-14)32-23(34)19-11-16(24(27,28)29)5-10-21(19)26/h3-7,10-11,13-14,18H,1-2,8-9,12H2,(H,32,34)(H2,30,31,33)
InChIKeyULFYZTDYHXQPGI-UHFFFAOYSA-N
MW511.38 g/mol
LogP6.80
Rot. Bonds6

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

2-chloro-N-[4-[[[4-(4-chlorophenyl)-1H-pyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 59186799) has the molecular formula C24H23Cl2F3N4O and a molecular weight of 511.38 g/mol. Its IUPAC name is 2-chloro-N-[4-[[[4-(4-chlorophenyl)-1H-pyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[[4-(4-chlorophenyl)-1H-pyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID59186799
Molecular FormulaC24H23Cl2F3N4O
Molecular Weight511.38 g/mol
Exact Mass510.12
IUPAC Name2-chloro-N-[4-[[[4-(4-chlorophenyl)-1H-pyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNc2[nH]ncc2-c2ccc(Cl)cc2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H23Cl2F3N4O/c25-17-6-3-15(4-7-17)20-13-31-33-22(20)30-12-14-1-8-18(9-2-14)32-23(34)19-11-16(24(27,28)29)5-10-21(19)26/h3-7,10-11,13-14,18H,1-2,8-9,12H2,(H,32,34)(H2,30,31,33)
InChIKeyULFYZTDYHXQPGI-UHFFFAOYSA-N
XLogP6.80
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.38
LogP ≤ 56.80
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-(4-chlorophenyl)-1H-pyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[[4-(4-chlorophenyl)-1H-pyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 59186799) is 2-chloro-N-[4-[[[4-(4-chlorophenyl)-1H-pyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[[4-(4-chlorophenyl)-1H-pyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[[4-(4-chlorophenyl)-1H-pyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is O=C(NC1CCC(CNc2[nH]ncc2-c2ccc(Cl)cc2)CC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[[[4-(4-chlorophenyl)-1H-pyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is ULFYZTDYHXQPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N4O/c25-17-6-3-15(4-7-17)20-13-31-33-22(20)30-12-14-1-8-18(9-2-14)32-23(34)19-11-16(24(27,28)29)5-10-21(19)26/h3-7,10-11,13-14,18H,1-2,8-9,12H2,(H,32,34)(H2,30,31,33).
What are the key properties of 2-chloro-N-[4-[[[4-(4-chlorophenyl)-1H-pyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[[4-(4-chlorophenyl)-1H-pyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 511.38 g/mol, XLogP of 6.80, 6 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-(4-chlorophenyl)-1H-pyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59186799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).