N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine

C25H27F3N6O — CID 91294369

IUPACN-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine
SMILESCOc1cc(NC2N=C3C(c4ccc(F)cc4)CCCCCN3N2)ccc1-n1cnc(C(F)F)c1
InChIInChI=1S/C25H27F3N6O/c1-35-22-13-18(10-11-21(22)33-14-20(23(27)28)29-15-33)30-25-31-24-19(16-6-8-17(26)9-7-16)5-3-2-4-12-34(24)32-25/h6-11,13-15,19,23,25,30,32H,2-5,12H2,1H3
InChIKeyIOVZJBKQSTXFRO-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.23
Rot. Bonds6

About N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine

N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine (PubChem CID 91294369) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine.

Molecular Properties

Compound NameN-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine
PubChem CID91294369
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC NameN-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine
SMILESCOc1cc(NC2N=C3C(c4ccc(F)cc4)CCCCCN3N2)ccc1-n1cnc(C(F)F)c1
InChIInChI=1S/C25H27F3N6O/c1-35-22-13-18(10-11-21(22)33-14-20(23(27)28)29-15-33)30-25-31-24-19(16-6-8-17(26)9-7-16)5-3-2-4-12-34(24)32-25/h6-11,13-15,19,23,25,30,32H,2-5,12H2,1H3
InChIKeyIOVZJBKQSTXFRO-UHFFFAOYSA-N
XLogP5.23
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine with MolForge

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Related Compounds

2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
CID 50912914
(4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 122172904
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
CID 46864764
(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 46864536
(8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 58075797
(8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 58075460
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110127
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine
CID 58110141
4-(difluoromethyl)-1-(2-methoxy-4-nitrophenyl)imidazole
CID 66859203
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110101
(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 66860735
5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70271455

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine?
The IUPAC name of N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine (CID 91294369) is N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine.
What is the SMILES notation for N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine?
The canonical SMILES for N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine is COc1cc(NC2N=C3C(c4ccc(F)cc4)CCCCCN3N2)ccc1-n1cnc(C(F)F)c1.
What is the InChIKey of N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine?
The InChIKey is IOVZJBKQSTXFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-35-22-13-18(10-11-21(22)33-14-20(23(27)28)29-15-33)30-25-31-24-19(16-6-8-17(26)9-7-16)5-3-2-4-12-34(24)32-25/h6-11,13-15,19,23,25,30,32H,2-5,12H2,1H3.
What are the key properties of N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine?
N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine has a molecular weight of 484.53 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-10-(4-fluorophenyl)-2,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,5-a]azocin-2-amine is sourced from PubChem (CID 91294369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).