1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine

C32H35Cl2F7N4O2 — CID 158487897

IUPAC1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine
SMILESCc1c(C(=O)NC2CCC(F)(F)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCC(F)(F)F)cc1.NC1CCC(F)(F)CC1
InChIInChI=1S/C26H24Cl2F5N3O2.C6H11F2N/c1-15-22(24(37)34-18-8-10-25(29,30)11-9-18)35-36(21-7-4-17(27)14-20(21)28)23(15)16-2-5-19(6-3-16)38-13-12-26(31,32)33;7-6(8)3-1-5(9)2-4-6/h2-7,14,18H,8-13H2,1H3,(H,34,37);5H,1-4,9H2
InChIKeyHIIFHUQJGSSKQD-UHFFFAOYSA-N
MW711.55 g/mol
LogP9.32
Rot. Bonds7

About 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine

1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine (PubChem CID 158487897) has the molecular formula C32H35Cl2F7N4O2 and a molecular weight of 711.55 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine
PubChem CID158487897
Molecular FormulaC32H35Cl2F7N4O2
Molecular Weight711.55 g/mol
Exact Mass710.20
IUPAC Name1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine
SMILESCc1c(C(=O)NC2CCC(F)(F)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCC(F)(F)F)cc1.NC1CCC(F)(F)CC1
InChIInChI=1S/C26H24Cl2F5N3O2.C6H11F2N/c1-15-22(24(37)34-18-8-10-25(29,30)11-9-18)35-36(21-7-4-17(27)14-20(21)28)23(15)16-2-5-19(6-3-16)38-13-12-26(31,32)33;7-6(8)3-1-5(9)2-4-6/h2-7,14,18H,8-13H2,1H3,(H,34,37);5H,1-4,9H2
InChIKeyHIIFHUQJGSSKQD-UHFFFAOYSA-N
XLogP9.32
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.55
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine (CID 158487897) is 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine is Cc1c(C(=O)NC2CCC(F)(F)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCC(F)(F)F)cc1.NC1CCC(F)(F)CC1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine?
The InChIKey is HIIFHUQJGSSKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F5N3O2.C6H11F2N/c1-15-22(24(37)34-18-8-10-25(29,30)11-9-18)35-36(21-7-4-17(27)14-20(21)28)23(15)16-2-5-19(6-3-16)38-13-12-26(31,32)33;7-6(8)3-1-5(9)2-4-6/h2-7,14,18H,8-13H2,1H3,(H,34,37);5H,1-4,9H2.
What are the key properties of 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine?
1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine has a molecular weight of 711.55 g/mol, XLogP of 9.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide;4,4-difluorocyclohexan-1-amine is sourced from PubChem (CID 158487897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).