3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide

C23H27F3N4O3S — CID 146594453

IUPAC3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide
SMILESCOc1ccc(N(C)C(=O)C(Cc2cc(F)cc(F)c2)NC(=O)NSN2CCCCC2)cc1F
InChIInChI=1S/C23H27F3N4O3S/c1-29(18-6-7-21(33-2)19(26)14-18)22(31)20(12-15-10-16(24)13-17(25)11-15)27-23(32)28-34-30-8-4-3-5-9-30/h6-7,10-11,13-14,20H,3-5,8-9,12H2,1-2H3,(H2,27,28,32)
InChIKeyNHRYSVJHYLXWGY-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.03
Rot. Bonds8

About 3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide

3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide (PubChem CID 146594453) has the molecular formula C23H27F3N4O3S and a molecular weight of 496.56 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide
PubChem CID146594453
Molecular FormulaC23H27F3N4O3S
Molecular Weight496.56 g/mol
Exact Mass496.18
IUPAC Name3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide
SMILESCOc1ccc(N(C)C(=O)C(Cc2cc(F)cc(F)c2)NC(=O)NSN2CCCCC2)cc1F
InChIInChI=1S/C23H27F3N4O3S/c1-29(18-6-7-21(33-2)19(26)14-18)22(31)20(12-15-10-16(24)13-17(25)11-15)27-23(32)28-34-30-8-4-3-5-9-30/h6-7,10-11,13-14,20H,3-5,8-9,12H2,1-2H3,(H2,27,28,32)
InChIKeyNHRYSVJHYLXWGY-UHFFFAOYSA-N
XLogP4.03
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987
(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 175228171
(2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122648440
(2S)-3-(3,5-difluorophenyl)-N-(3,4-dimethylphenyl)-N,2-dimethylpropanamide
CID 145175354
(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
3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane
CID 146594397
(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
(2S)-N-(4-methoxy-3-methylphenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118038110
tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane
CID 160783229
(2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane
CID 159913639
1-(3-fluoro-4-methoxyphenyl)-1,3-dimethylurea
CID 115168962
(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]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide)
CID 162294308

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide?
The IUPAC name of 3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide (CID 146594453) is 3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide.
What is the SMILES notation for 3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide?
The canonical SMILES for 3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide is COc1ccc(N(C)C(=O)C(Cc2cc(F)cc(F)c2)NC(=O)NSN2CCCCC2)cc1F.
What is the InChIKey of 3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide?
The InChIKey is NHRYSVJHYLXWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3S/c1-29(18-6-7-21(33-2)19(26)14-18)22(31)20(12-15-10-16(24)13-17(25)11-15)27-23(32)28-34-30-8-4-3-5-9-30/h6-7,10-11,13-14,20H,3-5,8-9,12H2,1-2H3,(H2,27,28,32).
What are the key properties of 3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide?
3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide has a molecular weight of 496.56 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide is sourced from PubChem (CID 146594453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).