2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone

C23H21ClF5N5O — CID 147343024

IUPAC2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(CC(=O)C4CCC(F)(F)CC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C23H21ClF5N5O/c24-17-11-15(31-21-32-20(30)33-34-21)10-16(23(27,28)29)19(17)14-3-1-12(2-4-14)9-18(35)13-5-7-22(25,26)8-6-13/h1-4,10-11,13H,5-9H2,(H4,30,31,32,33,34)
InChIKeyDDWINVBWDWWVTC-UHFFFAOYSA-N
MW513.90 g/mol
LogP6.41
Rot. Bonds6

About 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone

2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone (PubChem CID 147343024) has the molecular formula C23H21ClF5N5O and a molecular weight of 513.90 g/mol. Its IUPAC name is 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone.

Molecular Properties

Compound Name2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone
PubChem CID147343024
Molecular FormulaC23H21ClF5N5O
Molecular Weight513.90 g/mol
Exact Mass513.14
IUPAC Name2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(CC(=O)C4CCC(F)(F)CC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C23H21ClF5N5O/c24-17-11-15(31-21-32-20(30)33-34-21)10-16(23(27,28)29)19(17)14-3-1-12(2-4-14)9-18(35)13-5-7-22(25,26)8-6-13/h1-4,10-11,13H,5-9H2,(H4,30,31,32,33,34)
InChIKeyDDWINVBWDWWVTC-UHFFFAOYSA-N
XLogP6.41
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.90
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone?
The IUPAC name of 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone (CID 147343024) is 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone.
What is the SMILES notation for 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone?
The canonical SMILES for 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone is Nc1nc(Nc2cc(Cl)c(-c3ccc(CC(=O)C4CCC(F)(F)CC4)cc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone?
The InChIKey is DDWINVBWDWWVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF5N5O/c24-17-11-15(31-21-32-20(30)33-34-21)10-16(23(27,28)29)19(17)14-3-1-12(2-4-14)9-18(35)13-5-7-22(25,26)8-6-13/h1-4,10-11,13H,5-9H2,(H4,30,31,32,33,34).
What are the key properties of 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone?
2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone has a molecular weight of 513.90 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone is sourced from PubChem (CID 147343024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).