1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one

C25H23F6N3O2 — CID 87940204

IUPAC1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C25H23F6N3O2/c1-2-22(35)33-9-10-34(17(14-33)11-15-13-32-21-6-4-3-5-18(15)21)23(36)19-12-16(24(26,27)28)7-8-20(19)25(29,30)31/h3-8,12-13,17,32H,2,9-11,14H2,1H3/t17-/m1/s1
InChIKeyGKQHFPWVGKZIBU-QGZVFWFLSA-N
MW511.47 g/mol
LogP5.51
Rot. Bonds4

About 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one

1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 87940204) has the molecular formula C25H23F6N3O2 and a molecular weight of 511.47 g/mol. Its IUPAC name is 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID87940204
Molecular FormulaC25H23F6N3O2
Molecular Weight511.47 g/mol
Exact Mass511.17
IUPAC Name1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C25H23F6N3O2/c1-2-22(35)33-9-10-34(17(14-33)11-15-13-32-21-6-4-3-5-18(15)21)23(36)19-12-16(24(26,27)28)7-8-20(19)25(29,30)31/h3-8,12-13,17,32H,2,9-11,14H2,1H3/t17-/m1/s1
InChIKeyGKQHFPWVGKZIBU-QGZVFWFLSA-N
XLogP5.51
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one (CID 87940204) is 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is GKQHFPWVGKZIBU-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23F6N3O2/c1-2-22(35)33-9-10-34(17(14-33)11-15-13-32-21-6-4-3-5-18(15)21)23(36)19-12-16(24(26,27)28)7-8-20(19)25(29,30)31/h3-8,12-13,17,32H,2,9-11,14H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one?
1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 511.47 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 87940204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).