1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

C31H33ClF3N5O2 — CID 58968206

IUPAC1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c12
InChIInChI=1S/C31H33ClF3N5O2/c1-21-6-3-7-22(16-21)18-37-30(41)25-20-40(28-24(25)8-4-9-27(28)42-2)11-5-10-38-12-14-39(15-13-38)29-26(32)17-23(19-36-29)31(33,34)35/h3-4,6-9,16-17,19-20H,5,10-15,18H2,1-2H3,(H,37,41)
InChIKeyZQQTZVBFBDEXIU-UHFFFAOYSA-N
MW600.09 g/mol
LogP6.17
Rot. Bonds9

About 1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 58968206) has the molecular formula C31H33ClF3N5O2 and a molecular weight of 600.09 g/mol. Its IUPAC name is 1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
PubChem CID58968206
Molecular FormulaC31H33ClF3N5O2
Molecular Weight600.09 g/mol
Exact Mass599.23
IUPAC Name1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c12
InChIInChI=1S/C31H33ClF3N5O2/c1-21-6-3-7-22(16-21)18-37-30(41)25-20-40(28-24(25)8-4-9-27(28)42-2)11-5-10-38-12-14-39(15-13-38)29-26(32)17-23(19-36-29)31(33,34)35/h3-4,6-9,16-17,19-20H,5,10-15,18H2,1-2H3,(H,37,41)
InChIKeyZQQTZVBFBDEXIU-UHFFFAOYSA-N
XLogP6.17
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.09
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (CID 58968206) is 1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c12.
What is the InChIKey of 1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is ZQQTZVBFBDEXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N5O2/c1-21-6-3-7-22(16-21)18-37-30(41)25-20-40(28-24(25)8-4-9-27(28)42-2)11-5-10-38-12-14-39(15-13-38)29-26(32)17-23(19-36-29)31(33,34)35/h3-4,6-9,16-17,19-20H,5,10-15,18H2,1-2H3,(H,37,41).
What are the key properties of 1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 600.09 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58968206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).