2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide

C32H36F3N3O4 — CID 67316449

IUPAC2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
SMILESCCCO[C@H]1CN[C@@H]([C@H](O)[C@@H](Cc2cc(F)cc(F)c2)c2c(C(N)=O)cccc2C(=O)NC(C)c2ccc(F)cc2)C1
InChIInChI=1S/C32H36F3N3O4/c1-3-11-42-24-16-28(37-17-24)30(39)27(14-19-12-22(34)15-23(35)13-19)29-25(31(36)40)5-4-6-26(29)32(41)38-18(2)20-7-9-21(33)10-8-20/h4-10,12-13,15,18,24,27-28,30,37,39H,3,11,14,16-17H2,1-2H3,(H2,36,40)(H,38,41)/t18?,24-,27+,28-,30-/m1/s1
InChIKeyWACXCVGQKCZJOG-NBILRTABSA-N
MW583.65 g/mol
LogP4.54
Rot. Bonds12

About 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide

2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 67316449) has the molecular formula C32H36F3N3O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
PubChem CID67316449
Molecular FormulaC32H36F3N3O4
Molecular Weight583.65 g/mol
Exact Mass583.27
IUPAC Name2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
SMILESCCCO[C@H]1CN[C@@H]([C@H](O)[C@@H](Cc2cc(F)cc(F)c2)c2c(C(N)=O)cccc2C(=O)NC(C)c2ccc(F)cc2)C1
InChIInChI=1S/C32H36F3N3O4/c1-3-11-42-24-16-28(37-17-24)30(39)27(14-19-12-22(34)15-23(35)13-19)29-25(31(36)40)5-4-6-26(29)32(41)38-18(2)20-7-9-21(33)10-8-20/h4-10,12-13,15,18,24,27-28,30,37,39H,3,11,14,16-17H2,1-2H3,(H2,36,40)(H,38,41)/t18?,24-,27+,28-,30-/m1/s1
InChIKeyWACXCVGQKCZJOG-NBILRTABSA-N
XLogP4.54
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.65
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride
CID 68815198
N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide
CID 142698270
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-propoxyacetamide
CID 114018739
(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide
CID 69195470
3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-hydrazinylbenzamide
CID 62660456
3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide
CID 71173883
2-bromo-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4782933
2-N,6-N-bis[1-(4-fluorophenyl)ethyl]pyridine-2,6-dicarboxamide
CID 46430353
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 81349681
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-phenylethyl)benzamide
CID 94019464
5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11319913

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide (CID 67316449) is 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide is CCCO[C@H]1CN[C@@H]([C@H](O)[C@@H](Cc2cc(F)cc(F)c2)c2c(C(N)=O)cccc2C(=O)NC(C)c2ccc(F)cc2)C1.
What is the InChIKey of 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?
The InChIKey is WACXCVGQKCZJOG-NBILRTABSA-N. The full InChI is InChI=1S/C32H36F3N3O4/c1-3-11-42-24-16-28(37-17-24)30(39)27(14-19-12-22(34)15-23(35)13-19)29-25(31(36)40)5-4-6-26(29)32(41)38-18(2)20-7-9-21(33)10-8-20/h4-10,12-13,15,18,24,27-28,30,37,39H,3,11,14,16-17H2,1-2H3,(H2,36,40)(H,38,41)/t18?,24-,27+,28-,30-/m1/s1.
What are the key properties of 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?
2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 583.65 g/mol, XLogP of 4.54, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-3-N-[1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 67316449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).