2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride

C27H29Cl2F3N4O2 — CID 66744362

IUPAC2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride
SMILESCl.O=C(Cn1cc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c2ccc(Cl)cc21)N1CCNCC1
InChIInChI=1S/C27H28ClF3N4O2.ClH/c28-19-5-6-21-22(16-35(24(21)15-19)17-25(36)33-13-9-32-10-14-33)26(37)34-11-7-18(8-12-34)20-3-1-2-4-23(20)27(29,30)31;/h1-6,15-16,18,32H,7-14,17H2;1H
InChIKeyYHBJIQJRCWLDHA-UHFFFAOYSA-N
MW569.46 g/mol
LogP5.19
Rot. Bonds4

About 2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride

2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride (PubChem CID 66744362) has the molecular formula C27H29Cl2F3N4O2 and a molecular weight of 569.46 g/mol. Its IUPAC name is 2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride
PubChem CID66744362
Molecular FormulaC27H29Cl2F3N4O2
Molecular Weight569.46 g/mol
Exact Mass568.16
IUPAC Name2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride
SMILESCl.O=C(Cn1cc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c2ccc(Cl)cc21)N1CCNCC1
InChIInChI=1S/C27H28ClF3N4O2.ClH/c28-19-5-6-21-22(16-35(24(21)15-19)17-25(36)33-13-9-32-10-14-33)26(37)34-11-7-18(8-12-34)20-3-1-2-4-23(20)27(29,30)31;/h1-6,15-16,18,32H,7-14,17H2;1H
InChIKeyYHBJIQJRCWLDHA-UHFFFAOYSA-N
XLogP5.19
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride?
The IUPAC name of 2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride (CID 66744362) is 2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride.
What is the SMILES notation for 2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride?
The canonical SMILES for 2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride is Cl.O=C(Cn1cc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c2ccc(Cl)cc21)N1CCNCC1.
What is the InChIKey of 2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride?
The InChIKey is YHBJIQJRCWLDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O2.ClH/c28-19-5-6-21-22(16-35(24(21)15-19)17-25(36)33-13-9-32-10-14-33)26(37)34-11-7-18(8-12-34)20-3-1-2-4-23(20)27(29,30)31;/h1-6,15-16,18,32H,7-14,17H2;1H.
What are the key properties of 2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride?
2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride has a molecular weight of 569.46 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride is sourced from PubChem (CID 66744362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).