(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide

C29H26F2N2O3 — CID 175228171

IUPAC(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C29H26F2N2O3/c1-33(25-9-11-26(36-2)12-10-25)29(35)27(16-20-14-23(30)18-24(31)15-20)32-28(34)17-19-7-8-21-5-3-4-6-22(21)13-19/h3-15,18,27H,16-17H2,1-2H3,(H,32,34)/t27-/m0/s1
InChIKeyFDJHJPDCZDEVOG-MHZLTWQESA-N
MW488.53 g/mol
LogP5.06
Rot. Bonds8

About (2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide

(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide (PubChem CID 175228171) has the molecular formula C29H26F2N2O3 and a molecular weight of 488.53 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
PubChem CID175228171
Molecular FormulaC29H26F2N2O3
Molecular Weight488.53 g/mol
Exact Mass488.19
IUPAC Name(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C29H26F2N2O3/c1-33(25-9-11-26(36-2)12-10-25)29(35)27(16-20-14-23(30)18-24(31)15-20)32-28(34)17-19-7-8-21-5-3-4-6-22(21)13-19/h3-15,18,27H,16-17H2,1-2H3,(H,32,34)/t27-/m0/s1
InChIKeyFDJHJPDCZDEVOG-MHZLTWQESA-N
XLogP5.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide
CID 163362204
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987
(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-fluoro-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 122647106
(2S)-2-[[2-[4-chloro-3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide
CID 122647111
phenyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 122648168
(2S)-2-[3-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]piperazin-1-yl]propanoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122647587
(2S)-3-(3,5-difluorophenyl)-2-[[2-[5-(methanesulfonamido)-1H-indol-3-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 171713972
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 134338303
cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide
CID 122647183
(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide
CID 122647392

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide (CID 175228171) is (2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide is COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2ccc3ccccc3c2)cc1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide?
The InChIKey is FDJHJPDCZDEVOG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H26F2N2O3/c1-33(25-9-11-26(36-2)12-10-25)29(35)27(16-20-14-23(30)18-24(31)15-20)32-28(34)17-19-7-8-21-5-3-4-6-22(21)13-19/h3-15,18,27H,16-17H2,1-2H3,(H,32,34)/t27-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide?
(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide has a molecular weight of 488.53 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide is sourced from PubChem (CID 175228171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).