[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone

C31H30F6N4O2 — CID 87947280

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone
SMILESCOc1ccncc1CCCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C31H30F6N4O2/c1-43-28-8-9-38-17-20(28)5-4-10-40-11-12-41(25(19-40)15-22-18-39-27-7-3-2-6-26(22)27)29(42)21-13-23(30(32,33)34)16-24(14-21)31(35,36)37/h2-3,6-9,13-14,16-18,25,39H,4-5,10-12,15,19H2,1H3/t25-/m1/s1
InChIKeyMYOXBCYSCUKGJE-RUZDIDTESA-N
MW604.60 g/mol
LogP6.61
Rot. Bonds8

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone (PubChem CID 87947280) has the molecular formula C31H30F6N4O2 and a molecular weight of 604.60 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone
PubChem CID87947280
Molecular FormulaC31H30F6N4O2
Molecular Weight604.60 g/mol
Exact Mass604.23
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone
SMILESCOc1ccncc1CCCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C31H30F6N4O2/c1-43-28-8-9-38-17-20(28)5-4-10-40-11-12-41(25(19-40)15-22-18-39-27-7-3-2-6-26(22)27)29(42)21-13-23(30(32,33)34)16-24(14-21)31(35,36)37/h2-3,6-9,13-14,16-18,25,39H,4-5,10-12,15,19H2,1H3/t25-/m1/s1
InChIKeyMYOXBCYSCUKGJE-RUZDIDTESA-N
XLogP6.61
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone (CID 87947280) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone is COc1ccncc1CCCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone?
The InChIKey is MYOXBCYSCUKGJE-RUZDIDTESA-N. The full InChI is InChI=1S/C31H30F6N4O2/c1-43-28-8-9-38-17-20(28)5-4-10-40-11-12-41(25(19-40)15-22-18-39-27-7-3-2-6-26(22)27)29(42)21-13-23(30(32,33)34)16-24(14-21)31(35,36)37/h2-3,6-9,13-14,16-18,25,39H,4-5,10-12,15,19H2,1H3/t25-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone has a molecular weight of 604.60 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87947280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).