N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide

C25H29F6NO2S — CID 131977543

IUPACN-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NS(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C25H29F6NO2S/c1-6-12-23(19-10-8-7-9-11-19,32-35(33)22(3,4)5)16-34-17(2)18-13-20(24(26,27)28)15-21(14-18)25(29,30)31/h6-11,13-15,17,32H,1,12,16H2,2-5H3/t17-,23-,35?/m1/s1
InChIKeyZDMPDTCRMVYTKG-HOMIAYFLSA-N
MW521.57 g/mol
LogP7.33
Rot. Bonds9

About N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 131977543) has the molecular formula C25H29F6NO2S and a molecular weight of 521.57 g/mol. Its IUPAC name is N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID131977543
Molecular FormulaC25H29F6NO2S
Molecular Weight521.57 g/mol
Exact Mass521.18
IUPAC NameN-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NS(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C25H29F6NO2S/c1-6-12-23(19-10-8-7-9-11-19,32-35(33)22(3,4)5)16-34-17(2)18-13-20(24(26,27)28)15-21(14-18)25(29,30)31/h6-11,13-15,17,32H,1,12,16H2,2-5H3/t17-,23-,35?/m1/s1
InChIKeyZDMPDTCRMVYTKG-HOMIAYFLSA-N
XLogP7.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid
CID 163325219
ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate
CID 131977544
(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 87675782
5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-methyl-4-phenylpentan-1-ol
CID 23574812
1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N,2-dimethyl-N-(2-methylprop-2-enyl)pent-4-en-2-amine
CID 23574721
[(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid
CID 68551214
ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate
CID 58718558
5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one
CID 91115593
benzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide)
CID 159284916
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde
CID 89293959
benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(1,3-dioxan-2-yl)-2-phenylpent-3-en-2-yl]carbamate
CID 91494089
[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium
CID 91437570

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide (CID 131977543) is N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide is C=CC[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NS(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is ZDMPDTCRMVYTKG-HOMIAYFLSA-N. The full InChI is InChI=1S/C25H29F6NO2S/c1-6-12-23(19-10-8-7-9-11-19,32-35(33)22(3,4)5)16-34-17(2)18-13-20(24(26,27)28)15-21(14-18)25(29,30)31/h6-11,13-15,17,32H,1,12,16H2,2-5H3/t17-,23-,35?/m1/s1.
What are the key properties of N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 521.57 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 131977543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).