3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile

C34H28ClF3N4O — CID 129185793

IUPAC3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)c1
InChIInChI=1S/C34H28ClF3N4O/c35-32-7-2-1-5-27(32)22-41-16-14-40(15-17-41)21-25-8-13-33-30(19-25)31(23-42(33)28-6-3-4-24(18-28)20-39)26-9-11-29(12-10-26)43-34(36,37)38/h1-13,18-19,23H,14-17,21-22H2
InChIKeyYBIWXFZZXWEGFU-UHFFFAOYSA-N
MW601.07 g/mol
LogP8.04
Rot. Bonds7

About 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile

3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile (PubChem CID 129185793) has the molecular formula C34H28ClF3N4O and a molecular weight of 601.07 g/mol. Its IUPAC name is 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile
PubChem CID129185793
Molecular FormulaC34H28ClF3N4O
Molecular Weight601.07 g/mol
Exact Mass600.19
IUPAC Name3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)c1
InChIInChI=1S/C34H28ClF3N4O/c35-32-7-2-1-5-27(32)22-41-16-14-40(15-17-41)21-25-8-13-33-30(19-25)31(23-42(33)28-6-3-4-24(18-28)20-39)26-9-11-29(12-10-26)43-34(36,37)38/h1-13,18-19,23H,14-17,21-22H2
InChIKeyYBIWXFZZXWEGFU-UHFFFAOYSA-N
XLogP8.04
TPSA44.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.07
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile?
The IUPAC name of 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile (CID 129185793) is 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile.
What is the SMILES notation for 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile?
The canonical SMILES for 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile is N#Cc1cccc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)c1.
What is the InChIKey of 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile?
The InChIKey is YBIWXFZZXWEGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClF3N4O/c35-32-7-2-1-5-27(32)22-41-16-14-40(15-17-41)21-25-8-13-33-30(19-25)31(23-42(33)28-6-3-4-24(18-28)20-39)26-9-11-29(12-10-26)43-34(36,37)38/h1-13,18-19,23H,14-17,21-22H2.
What are the key properties of 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile?
3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile has a molecular weight of 601.07 g/mol, XLogP of 8.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]benzonitrile is sourced from PubChem (CID 129185793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).