(4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone

C28H27Cl2F3N2O2 — CID 158714515

IUPAC(4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone
SMILESCc1cc(C(F)(F)F)cc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CCC(C4CCC4)CC3)c1Cl)n2C
InChIInChI=1S/C28H27Cl2F3N2O2/c1-15-12-18(28(31,32)33)13-22-20(15)14-23(34(22)2)26(36)24-21(29)7-6-19(25(24)30)27(37)35-10-8-17(9-11-35)16-4-3-5-16/h6-7,12-14,16-17H,3-5,8-11H2,1-2H3
InChIKeyPMQPQCRAPHVCGJ-UHFFFAOYSA-N
MW551.44 g/mol
LogP7.70
Rot. Bonds4

About (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone

(4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone (PubChem CID 158714515) has the molecular formula C28H27Cl2F3N2O2 and a molecular weight of 551.44 g/mol. Its IUPAC name is (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone.

Molecular Properties

Compound Name(4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone
PubChem CID158714515
Molecular FormulaC28H27Cl2F3N2O2
Molecular Weight551.44 g/mol
Exact Mass550.14
IUPAC Name(4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone
SMILESCc1cc(C(F)(F)F)cc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CCC(C4CCC4)CC3)c1Cl)n2C
InChIInChI=1S/C28H27Cl2F3N2O2/c1-15-12-18(28(31,32)33)13-22-20(15)14-23(34(22)2)26(36)24-21(29)7-6-19(25(24)30)27(37)35-10-8-17(9-11-35)16-4-3-5-16/h6-7,12-14,16-17H,3-5,8-11H2,1-2H3
InChIKeyPMQPQCRAPHVCGJ-UHFFFAOYSA-N
XLogP7.70
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.44
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone?
The IUPAC name of (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone (CID 158714515) is (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone.
What is the SMILES notation for (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone?
The canonical SMILES for (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone is Cc1cc(C(F)(F)F)cc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CCC(C4CCC4)CC3)c1Cl)n2C.
What is the InChIKey of (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone?
The InChIKey is PMQPQCRAPHVCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F3N2O2/c1-15-12-18(28(31,32)33)13-22-20(15)14-23(34(22)2)26(36)24-21(29)7-6-19(25(24)30)27(37)35-10-8-17(9-11-35)16-4-3-5-16/h6-7,12-14,16-17H,3-5,8-11H2,1-2H3.
What are the key properties of (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone?
(4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone has a molecular weight of 551.44 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone is sourced from PubChem (CID 158714515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).