N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide

C23H24ClF3N6O2 — CID 118625196

IUPACN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(NC(=O)CCC4CCOCC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C23H24ClF3N6O2/c24-18-12-16(30-22-31-21(28)32-33-22)11-17(23(25,26)27)20(18)14-2-4-15(5-3-14)29-19(34)6-1-13-7-9-35-10-8-13/h2-5,11-13H,1,6-10H2,(H,29,34)(H4,28,30,31,32,33)
InChIKeyVHSQKSVTCCGGAA-UHFFFAOYSA-N
MW508.93 g/mol
LogP5.61
Rot. Bonds7

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

N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide (PubChem CID 118625196) has the molecular formula C23H24ClF3N6O2 and a molecular weight of 508.93 g/mol. Its IUPAC name is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide
PubChem CID118625196
Molecular FormulaC23H24ClF3N6O2
Molecular Weight508.93 g/mol
Exact Mass508.16
IUPAC NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(NC(=O)CCC4CCOCC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C23H24ClF3N6O2/c24-18-12-16(30-22-31-21(28)32-33-22)11-17(23(25,26)27)20(18)14-2-4-15(5-3-14)29-19(34)6-1-13-7-9-35-10-8-13/h2-5,11-13H,1,6-10H2,(H,29,34)(H4,28,30,31,32,33)
InChIKeyVHSQKSVTCCGGAA-UHFFFAOYSA-N
XLogP5.61
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.93
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide?
The IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide (CID 118625196) is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide.
What is the SMILES notation for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide?
The canonical SMILES for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide is Nc1nc(Nc2cc(Cl)c(-c3ccc(NC(=O)CCC4CCOCC4)cc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide?
The InChIKey is VHSQKSVTCCGGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N6O2/c24-18-12-16(30-22-31-21(28)32-33-22)11-17(23(25,26)27)20(18)14-2-4-15(5-3-14)29-19(34)6-1-13-7-9-35-10-8-13/h2-5,11-13H,1,6-10H2,(H,29,34)(H4,28,30,31,32,33).
What are the key properties of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide?
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide has a molecular weight of 508.93 g/mol, XLogP of 5.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 118625196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).