[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone

C25H21F3N4OS — CID 153470455

IUPAC[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
SMILESCn1nc2c(c1-c1ccc(C(F)(F)F)s1)CC1CCCC2N1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C25H21F3N4OS/c1-31-23(20-9-10-21(34-20)25(26,27)28)17-13-16-5-2-6-19(22(17)30-31)32(16)24(33)15-7-8-18-14(12-15)4-3-11-29-18/h3-4,7-12,16,19H,2,5-6,13H2,1H3
InChIKeyIWBMKXVHKSBTPS-UHFFFAOYSA-N
MW482.53 g/mol
LogP6.01
Rot. Bonds2

About [4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone

[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone (PubChem CID 153470455) has the molecular formula C25H21F3N4OS and a molecular weight of 482.53 g/mol. Its IUPAC name is [4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
PubChem CID153470455
Molecular FormulaC25H21F3N4OS
Molecular Weight482.53 g/mol
Exact Mass482.14
IUPAC Name[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
SMILESCn1nc2c(c1-c1ccc(C(F)(F)F)s1)CC1CCCC2N1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C25H21F3N4OS/c1-31-23(20-9-10-21(34-20)25(26,27)28)17-13-16-5-2-6-19(22(17)30-31)32(16)24(33)15-7-8-18-14(12-15)4-3-11-29-18/h3-4,7-12,16,19H,2,5-6,13H2,1H3
InChIKeyIWBMKXVHKSBTPS-UHFFFAOYSA-N
XLogP6.01
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The IUPAC name of [4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone (CID 153470455) is [4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone is Cn1nc2c(c1-c1ccc(C(F)(F)F)s1)CC1CCCC2N1C(=O)c1ccc2ncccc2c1.
What is the InChIKey of [4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The InChIKey is IWBMKXVHKSBTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4OS/c1-31-23(20-9-10-21(34-20)25(26,27)28)17-13-16-5-2-6-19(22(17)30-31)32(16)24(33)15-7-8-18-14(12-15)4-3-11-29-18/h3-4,7-12,16,19H,2,5-6,13H2,1H3.
What are the key properties of [4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone has a molecular weight of 482.53 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 153470455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).