(1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine

C28H22ClF5N2O — CID 58920645

IUPAC(1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESCOc1cc(F)ccc1CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H22ClF5N2O/c1-37-25-14-23(30)9-7-19(25)16-36-27(15-18-5-3-2-4-6-18,26-10-8-22(29)17-35-26)20-11-21(28(32,33)34)13-24(31)12-20/h2-14,17,36H,15-16H2,1H3/t27-/m0/s1
InChIKeyWNRQJMFLCJGRBZ-MHZLTWQESA-N
MW532.94 g/mol
LogP7.32
Rot. Bonds8

About (1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine

(1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (PubChem CID 58920645) has the molecular formula C28H22ClF5N2O and a molecular weight of 532.94 g/mol. Its IUPAC name is (1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.

Molecular Properties

Compound Name(1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
PubChem CID58920645
Molecular FormulaC28H22ClF5N2O
Molecular Weight532.94 g/mol
Exact Mass532.13
IUPAC Name(1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESCOc1cc(F)ccc1CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H22ClF5N2O/c1-37-25-14-23(30)9-7-19(25)16-36-27(15-18-5-3-2-4-6-18,26-10-8-22(29)17-35-26)20-11-21(28(32,33)34)13-24(31)12-20/h2-14,17,36H,15-16H2,1H3/t27-/m0/s1
InChIKeyWNRQJMFLCJGRBZ-MHZLTWQESA-N
XLogP7.32
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.94
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The IUPAC name of (1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (CID 58920645) is (1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.
What is the SMILES notation for (1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The canonical SMILES for (1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is COc1cc(F)ccc1CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of (1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The InChIKey is WNRQJMFLCJGRBZ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H22ClF5N2O/c1-37-25-14-23(30)9-7-19(25)16-36-27(15-18-5-3-2-4-6-18,26-10-8-22(29)17-35-26)20-11-21(28(32,33)34)13-24(31)12-20/h2-14,17,36H,15-16H2,1H3/t27-/m0/s1.
What are the key properties of (1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
(1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine has a molecular weight of 532.94 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is sourced from PubChem (CID 58920645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).