4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C27H35ClF5N3O5S — CID 146287680

IUPAC4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCOCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C27H35ClF5N3O5S/c1-26(2,27(31,32)33)14-17-7-10-19(20(13-17)41-25(29)30)23-21(28)22(35-36(23)11-12-40-3)24(37)34-15-16-5-8-18(9-6-16)42(4,38)39/h7,10,13,16,18,25H,5-6,8-9,11-12,14-15H2,1-4H3,(H,34,37)
InChIKeyHOFHBYNATALLQC-UHFFFAOYSA-N
MW644.10 g/mol
LogP5.92
Rot. Bonds12

About 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146287680) has the molecular formula C27H35ClF5N3O5S and a molecular weight of 644.10 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID146287680
Molecular FormulaC27H35ClF5N3O5S
Molecular Weight644.10 g/mol
Exact Mass643.19
IUPAC Name4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCOCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C27H35ClF5N3O5S/c1-26(2,27(31,32)33)14-17-7-10-19(20(13-17)41-25(29)30)23-21(28)22(35-36(23)11-12-40-3)24(37)34-15-16-5-8-18(9-6-16)42(4,38)39/h7,10,13,16,18,25H,5-6,8-9,11-12,14-15H2,1-4H3,(H,34,37)
InChIKeyHOFHBYNATALLQC-UHFFFAOYSA-N
XLogP5.92
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.10
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146287680) is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is COCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is HOFHBYNATALLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClF5N3O5S/c1-26(2,27(31,32)33)14-17-7-10-19(20(13-17)41-25(29)30)23-21(28)22(35-36(23)11-12-40-3)24(37)34-15-16-5-8-18(9-6-16)42(4,38)39/h7,10,13,16,18,25H,5-6,8-9,11-12,14-15H2,1-4H3,(H,34,37).
What are the key properties of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 644.10 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).