(5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one

C19H20F6IN2O2P — CID 173482222

IUPAC(5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one
SMILESC=C[C@](P)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N=C[C@]1(I)CCC(=O)N1
InChIInChI=1S/C19H20F6IN2O2P/c1-3-17(31,27-9-16(26)5-4-15(29)28-16)10-30-11(2)12-6-13(18(20,21)22)8-14(7-12)19(23,24)25/h3,6-9,11H,1,4-5,10,31H2,2H3,(H,28,29)/t11-,16+,17+/m1/s1
InChIKeyBNYCGYFHPKPSTG-NVGVWMPQSA-N
MW580.25 g/mol
LogP5.67
Rot. Bonds7

About (5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one

(5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one (PubChem CID 173482222) has the molecular formula C19H20F6IN2O2P and a molecular weight of 580.25 g/mol. Its IUPAC name is (5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one
PubChem CID173482222
Molecular FormulaC19H20F6IN2O2P
Molecular Weight580.25 g/mol
Exact Mass580.02
IUPAC Name(5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one
SMILESC=C[C@](P)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N=C[C@]1(I)CCC(=O)N1
InChIInChI=1S/C19H20F6IN2O2P/c1-3-17(31,27-9-16(26)5-4-15(29)28-16)10-30-11(2)12-6-13(18(20,21)22)8-14(7-12)19(23,24)25/h3,6-9,11H,1,4-5,10,31H2,2H3,(H,28,29)/t11-,16+,17+/m1/s1
InChIKeyBNYCGYFHPKPSTG-NVGVWMPQSA-N
XLogP5.67
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.25
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one
CID 91115593
(5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one
CID 89090978
(5S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
CID 154539379
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;methane;sulfane
CID 158714409
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetic acid;hydrochloride
CID 87973193
(5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
CID 58633748
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde
CID 89293959
1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid
CID 163325219
(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one
CID 10311483
6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3,6-dimethylpiperidin-3-ol
CID 23574831
(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione
CID 129287588
(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one
CID 91432028

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one?
The IUPAC name of (5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one (CID 173482222) is (5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one is C=C[C@](P)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N=C[C@]1(I)CCC(=O)N1.
What is the InChIKey of (5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one?
The InChIKey is BNYCGYFHPKPSTG-NVGVWMPQSA-N. The full InChI is InChI=1S/C19H20F6IN2O2P/c1-3-17(31,27-9-16(26)5-4-15(29)28-16)10-30-11(2)12-6-13(18(20,21)22)8-14(7-12)19(23,24)25/h3,6-9,11H,1,4-5,10,31H2,2H3,(H,28,29)/t11-,16+,17+/m1/s1.
What are the key properties of (5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one?
(5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one has a molecular weight of 580.25 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]iminomethyl]-5-iodopyrrolidin-2-one is sourced from PubChem (CID 173482222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).