(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide

C22H23ClF2N2O5 — CID 145361375

IUPAC(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide
SMILESCOC[C@H](NC(=O)C(F)(F)c1cccc(Cl)c1)C(=O)N[C@H](C(C)=O)c1ccc(OC)cc1
InChIInChI=1S/C22H23ClF2N2O5/c1-13(28)19(14-7-9-17(32-3)10-8-14)27-20(29)18(12-31-2)26-21(30)22(24,25)15-5-4-6-16(23)11-15/h4-11,18-19H,12H2,1-3H3,(H,26,30)(H,27,29)/t18-,19+/m0/s1
InChIKeyARALESFAUPJKTG-RBUKOAKNSA-N
MW468.88 g/mol
LogP3.02
Rot. Bonds10

About (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide

(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide (PubChem CID 145361375) has the molecular formula C22H23ClF2N2O5 and a molecular weight of 468.88 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide
PubChem CID145361375
Molecular FormulaC22H23ClF2N2O5
Molecular Weight468.88 g/mol
Exact Mass468.13
IUPAC Name(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide
SMILESCOC[C@H](NC(=O)C(F)(F)c1cccc(Cl)c1)C(=O)N[C@H](C(C)=O)c1ccc(OC)cc1
InChIInChI=1S/C22H23ClF2N2O5/c1-13(28)19(14-7-9-17(32-3)10-8-14)27-20(29)18(12-31-2)26-21(30)22(24,25)15-5-4-6-16(23)11-15/h4-11,18-19H,12H2,1-3H3,(H,26,30)(H,27,29)/t18-,19+/m0/s1
InChIKeyARALESFAUPJKTG-RBUKOAKNSA-N
XLogP3.02
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide
CID 137365673
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365529
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(2-cyanophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365517
(4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 155550589
(2S)-2-[[2,2-difluoro-2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365579
N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide
CID 137366096
(4S)-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 137364920
(2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide
CID 158233758
3-chloro-N-[(2S)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]benzamide
CID 145361339
[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 137365982
2,2-difluoro-N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-phenylacetamide
CID 51950712
(2S)-2-[(3-chlorobenzoyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]pentanediamide
CID 137365743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide?
The IUPAC name of (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide (CID 145361375) is (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide is COC[C@H](NC(=O)C(F)(F)c1cccc(Cl)c1)C(=O)N[C@H](C(C)=O)c1ccc(OC)cc1.
What is the InChIKey of (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide?
The InChIKey is ARALESFAUPJKTG-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H23ClF2N2O5/c1-13(28)19(14-7-9-17(32-3)10-8-14)27-20(29)18(12-31-2)26-21(30)22(24,25)15-5-4-6-16(23)11-15/h4-11,18-19H,12H2,1-3H3,(H,26,30)(H,27,29)/t18-,19+/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide?
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide has a molecular weight of 468.88 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide is sourced from PubChem (CID 145361375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).