benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate

C22H17BrF3NO2 — CID 161039992

IUPACbenzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESO=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1Br)OCc1ccccc1
InChIInChI=1S/C22H17BrF3NO2/c23-19-7-4-12-27-21(19)18(16-8-10-17(11-9-16)22(24,25)26)13-20(28)29-14-15-5-2-1-3-6-15/h1-12,18H,13-14H2/t18-/m0/s1
InChIKeyUATGMMBJYIECJN-SFHVURJKSA-N
MW464.28 g/mol
LogP6.13
Rot. Bonds6

About benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate

benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 161039992) has the molecular formula C22H17BrF3NO2 and a molecular weight of 464.28 g/mol. Its IUPAC name is benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID161039992
Molecular FormulaC22H17BrF3NO2
Molecular Weight464.28 g/mol
Exact Mass463.04
IUPAC Namebenzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESO=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1Br)OCc1ccccc1
InChIInChI=1S/C22H17BrF3NO2/c23-19-7-4-12-27-21(19)18(16-8-10-17(11-9-16)22(24,25)26)13-20(28)29-14-15-5-2-1-3-6-15/h1-12,18H,13-14H2/t18-/m0/s1
InChIKeyUATGMMBJYIECJN-SFHVURJKSA-N
XLogP6.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.28
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one
CID 147330985
(4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 147219151
(1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
CID 149099774
tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 71164782
3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride
CID 159098649
(4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 148923666
(3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 157277176
(3S)-2-methyl-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanamide
CID 140609961
(1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
CID 149203679
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
(1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one
CID 149138242
(4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 159044267

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate (CID 161039992) is benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate is O=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1Br)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is UATGMMBJYIECJN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H17BrF3NO2/c23-19-7-4-12-27-21(19)18(16-8-10-17(11-9-16)22(24,25)26)13-20(28)29-14-15-5-2-1-3-6-15/h1-12,18H,13-14H2/t18-/m0/s1.
What are the key properties of benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate?
benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 464.28 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 161039992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).