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

C34H33ClF3N5O — CID 129185760

IUPAC[5-[[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]methyl]-2-pyridinyl]methanamine
SMILESNCc1ccc(Cn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)cn1
InChIInChI=1S/C34H33ClF3N5O/c35-32-4-2-1-3-27(32)22-42-15-13-41(14-16-42)20-24-6-12-33-30(17-24)31(26-7-10-29(11-8-26)44-34(36,37)38)23-43(33)21-25-5-9-28(18-39)40-19-25/h1-12,17,19,23H,13-16,18,20-22,39H2
InChIKeyGFOFVRBYEYBAIW-UHFFFAOYSA-N
MW620.12 g/mol
LogP7.08
Rot. Bonds9

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

[5-[[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]methyl]-2-pyridinyl]methanamine (PubChem CID 129185760) has the molecular formula C34H33ClF3N5O and a molecular weight of 620.12 g/mol. Its IUPAC name is [5-[[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]methyl]-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[5-[[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]methyl]-2-pyridinyl]methanamine
PubChem CID129185760
Molecular FormulaC34H33ClF3N5O
Molecular Weight620.12 g/mol
Exact Mass619.23
IUPAC Name[5-[[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]methyl]-2-pyridinyl]methanamine
SMILESNCc1ccc(Cn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)cn1
InChIInChI=1S/C34H33ClF3N5O/c35-32-4-2-1-3-27(32)22-42-15-13-41(14-16-42)20-24-6-12-33-30(17-24)31(26-7-10-29(11-8-26)44-34(36,37)38)23-43(33)21-25-5-9-28(18-39)40-19-25/h1-12,17,19,23H,13-16,18,20-22,39H2
InChIKeyGFOFVRBYEYBAIW-UHFFFAOYSA-N
XLogP7.08
TPSA59.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.12
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]methyl]-2-pyridinyl]methanamine?
The IUPAC name of [5-[[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]methyl]-2-pyridinyl]methanamine (CID 129185760) is [5-[[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]methyl]-2-pyridinyl]methanamine.
What is the SMILES notation for [5-[[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]methyl]-2-pyridinyl]methanamine?
The canonical SMILES for [5-[[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]methyl]-2-pyridinyl]methanamine is NCc1ccc(Cn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)cn1.
What is the InChIKey of [5-[[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]methyl]-2-pyridinyl]methanamine?
The InChIKey is GFOFVRBYEYBAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF3N5O/c35-32-4-2-1-3-27(32)22-42-15-13-41(14-16-42)20-24-6-12-33-30(17-24)31(26-7-10-29(11-8-26)44-34(36,37)38)23-43(33)21-25-5-9-28(18-39)40-19-25/h1-12,17,19,23H,13-16,18,20-22,39H2.
What are the key properties of [5-[[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]methyl]-2-pyridinyl]methanamine?
[5-[[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]methyl]-2-pyridinyl]methanamine has a molecular weight of 620.12 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]methyl]-2-pyridinyl]methanamine is sourced from PubChem (CID 129185760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).