2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C28H32ClF3N4O3 — CID 58317398

IUPAC2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2c(C)nn(C)c2NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1OC
InChIInChI=1S/C28H32ClF3N4O3/c1-16-25(18-7-12-23(38-3)24(13-18)39-4)26(36(2)35-16)33-15-17-5-9-20(10-6-17)34-27(37)21-14-19(28(30,31)32)8-11-22(21)29/h7-8,11-14,17,20,33H,5-6,9-10,15H2,1-4H3,(H,34,37)
InChIKeyQDSGLQILJMHQDS-UHFFFAOYSA-N
MW565.04 g/mol
LogP6.49
Rot. Bonds8

About 2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 58317398) has the molecular formula C28H32ClF3N4O3 and a molecular weight of 565.04 g/mol. Its IUPAC name is 2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID58317398
Molecular FormulaC28H32ClF3N4O3
Molecular Weight565.04 g/mol
Exact Mass564.21
IUPAC Name2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2c(C)nn(C)c2NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1OC
InChIInChI=1S/C28H32ClF3N4O3/c1-16-25(18-7-12-23(38-3)24(13-18)39-4)26(36(2)35-16)33-15-17-5-9-20(10-6-17)34-27(37)21-14-19(28(30,31)32)8-11-22(21)29/h7-8,11-14,17,20,33H,5-6,9-10,15H2,1-4H3,(H,34,37)
InChIKeyQDSGLQILJMHQDS-UHFFFAOYSA-N
XLogP6.49
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.04
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 58317398) is 2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is COc1ccc(-c2c(C)nn(C)c2NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1OC.
What is the InChIKey of 2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is QDSGLQILJMHQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N4O3/c1-16-25(18-7-12-23(38-3)24(13-18)39-4)26(36(2)35-16)33-15-17-5-9-20(10-6-17)34-27(37)21-14-19(28(30,31)32)8-11-22(21)29/h7-8,11-14,17,20,33H,5-6,9-10,15H2,1-4H3,(H,34,37).
What are the key properties of 2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 565.04 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[[4-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).