(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine

C29H22ClF4N3 — CID 58921107

IUPAC(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc([C@](Cc2ccccc2)(NCc2cccc3cc[nH]c23)c2ccc(Cl)cn2)c1
InChIInChI=1S/C29H22ClF4N3/c30-24-9-10-26(36-18-24)28(16-19-5-2-1-3-6-19,22-13-23(29(32,33)34)15-25(31)14-22)37-17-21-8-4-7-20-11-12-35-27(20)21/h1-15,18,35,37H,16-17H2/t28-/m0/s1
InChIKeyDUWDKMLNHMQHNV-NDEPHWFRSA-N
MW523.96 g/mol
LogP7.65
Rot. Bonds7

About (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine

(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine (PubChem CID 58921107) has the molecular formula C29H22ClF4N3 and a molecular weight of 523.96 g/mol. Its IUPAC name is (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine.

Molecular Properties

Compound Name(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine
PubChem CID58921107
Molecular FormulaC29H22ClF4N3
Molecular Weight523.96 g/mol
Exact Mass523.14
IUPAC Name(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc([C@](Cc2ccccc2)(NCc2cccc3cc[nH]c23)c2ccc(Cl)cn2)c1
InChIInChI=1S/C29H22ClF4N3/c30-24-9-10-26(36-18-24)28(16-19-5-2-1-3-6-19,22-13-23(29(32,33)34)15-25(31)14-22)37-17-21-8-4-7-20-11-12-35-27(20)21/h1-15,18,35,37H,16-17H2/t28-/m0/s1
InChIKeyDUWDKMLNHMQHNV-NDEPHWFRSA-N
XLogP7.65
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.96
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine?
The IUPAC name of (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine (CID 58921107) is (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine.
What is the SMILES notation for (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine?
The canonical SMILES for (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine is Fc1cc(C(F)(F)F)cc([C@](Cc2ccccc2)(NCc2cccc3cc[nH]c23)c2ccc(Cl)cn2)c1.
What is the InChIKey of (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine?
The InChIKey is DUWDKMLNHMQHNV-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H22ClF4N3/c30-24-9-10-26(36-18-24)28(16-19-5-2-1-3-6-19,22-13-23(29(32,33)34)15-25(31)14-22)37-17-21-8-4-7-20-11-12-35-27(20)21/h1-15,18,35,37H,16-17H2/t28-/m0/s1.
What are the key properties of (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine?
(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine has a molecular weight of 523.96 g/mol, XLogP of 7.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine is sourced from PubChem (CID 58921107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).