(1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine

C27H23ClF6N2 — CID 143473960

IUPAC(1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESC=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C1CCC(F)(F)C1
InChIInChI=1S/C27H23ClF6N2/c1-17(19-9-10-25(30,31)15-19)36-26(14-18-5-3-2-4-6-18,24-8-7-22(28)16-35-24)20-11-21(27(32,33)34)13-23(29)12-20/h2-8,11-13,16,19,36H,1,9-10,14-15H2/t19?,26-/m0/s1
InChIKeyMXWNXCFEAKHXHW-SYCQMTRVSA-N
MW524.94 g/mol
LogP7.92
Rot. Bonds7

About (1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine

(1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (PubChem CID 143473960) has the molecular formula C27H23ClF6N2 and a molecular weight of 524.94 g/mol. Its IUPAC name is (1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.

Molecular Properties

Compound Name(1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
PubChem CID143473960
Molecular FormulaC27H23ClF6N2
Molecular Weight524.94 g/mol
Exact Mass524.15
IUPAC Name(1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESC=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C1CCC(F)(F)C1
InChIInChI=1S/C27H23ClF6N2/c1-17(19-9-10-25(30,31)15-19)36-26(14-18-5-3-2-4-6-18,24-8-7-22(28)16-35-24)20-11-21(27(32,33)34)13-23(29)12-20/h2-8,11-13,16,19,36H,1,9-10,14-15H2/t19?,26-/m0/s1
InChIKeyMXWNXCFEAKHXHW-SYCQMTRVSA-N
XLogP7.92
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.94
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea
CID 58920695
[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 162540699
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide
CID 58920434
cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
CID 58920196
1-(4-aminocyclohexyl)-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 58921501
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide
CID 66934457
1-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]ethanol
CID 143474316
(2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol
CID 58920354
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-methylpropan-1-amine
CID 58920848
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 69493378
(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 58921484
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide
CID 58921443

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The IUPAC name of (1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (CID 143473960) is (1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.
What is the SMILES notation for (1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The canonical SMILES for (1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is C=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C1CCC(F)(F)C1.
What is the InChIKey of (1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The InChIKey is MXWNXCFEAKHXHW-SYCQMTRVSA-N. The full InChI is InChI=1S/C27H23ClF6N2/c1-17(19-9-10-25(30,31)15-19)36-26(14-18-5-3-2-4-6-18,24-8-7-22(28)16-35-24)20-11-21(27(32,33)34)13-23(29)12-20/h2-8,11-13,16,19,36H,1,9-10,14-15H2/t19?,26-/m0/s1.
What are the key properties of (1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
(1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine has a molecular weight of 524.94 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-chloro-2-pyridinyl)-N-[1-(3,3-difluorocyclopentyl)ethenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is sourced from PubChem (CID 143473960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).