[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone

C31H31F6N5O — CID 57185360

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone
SMILESCN(CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](Cn2ccc3ccccc32)C1)Cc1cccnc1
InChIInChI=1S/C31H31F6N5O/c1-39(19-22-5-4-9-38-18-22)11-12-40-13-14-42(27(20-40)21-41-10-8-23-6-2-3-7-28(23)41)29(43)24-15-25(30(32,33)34)17-26(16-24)31(35,36)37/h2-10,15-18,27H,11-14,19-21H2,1H3/t27-/m1/s1
InChIKeyFRSFHKHYOYZDJM-HHHXNRCGSA-N
MW603.61 g/mol
LogP6.03
Rot. Bonds8

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone (PubChem CID 57185360) has the molecular formula C31H31F6N5O and a molecular weight of 603.61 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone
PubChem CID57185360
Molecular FormulaC31H31F6N5O
Molecular Weight603.61 g/mol
Exact Mass603.24
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone
SMILESCN(CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](Cn2ccc3ccccc32)C1)Cc1cccnc1
InChIInChI=1S/C31H31F6N5O/c1-39(19-22-5-4-9-38-18-22)11-12-40-13-14-42(27(20-40)21-41-10-8-23-6-2-3-7-28(23)41)29(43)24-15-25(30(32,33)34)17-26(16-24)31(35,36)37/h2-10,15-18,27H,11-14,19-21H2,1H3/t27-/m1/s1
InChIKeyFRSFHKHYOYZDJM-HHHXNRCGSA-N
XLogP6.03
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1H-Indol-1-ylphenylmethanone
CID 200283
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CID 125181260

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone (CID 57185360) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone is CN(CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](Cn2ccc3ccccc32)C1)Cc1cccnc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone?
The InChIKey is FRSFHKHYOYZDJM-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H31F6N5O/c1-39(19-22-5-4-9-38-18-22)11-12-40-13-14-42(27(20-40)21-41-10-8-23-6-2-3-7-28(23)41)29(43)24-15-25(30(32,33)34)17-26(16-24)31(35,36)37/h2-10,15-18,27H,11-14,19-21H2,1H3/t27-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone has a molecular weight of 603.61 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57185360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).