acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide

C27H32Cl2FN3O6S — CID 162329191

IUPACacetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
SMILESCC(=O)O.O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(CN2CCC(Oc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C25H28Cl2FN3O4S.C2H4O2/c26-18-11-19(27)13-21(12-18)35-20-4-8-30(9-5-20)15-17-10-24(28)23(14-22(17)16-2-3-16)25(32)29-36(33,34)31-6-1-7-31;1-2(3)4/h10-14,16,20H,1-9,15H2,(H,29,32);1H3,(H,3,4)
InChIKeyYLMCUSXGZITGPO-UHFFFAOYSA-N
MW616.54 g/mol
LogP4.82
Rot. Bonds8

About acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide

acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide (PubChem CID 162329191) has the molecular formula C27H32Cl2FN3O6S and a molecular weight of 616.54 g/mol. Its IUPAC name is acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Nameacetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
PubChem CID162329191
Molecular FormulaC27H32Cl2FN3O6S
Molecular Weight616.54 g/mol
Exact Mass615.14
IUPAC Nameacetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
SMILESCC(=O)O.O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(CN2CCC(Oc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C25H28Cl2FN3O4S.C2H4O2/c26-18-11-19(27)13-21(12-18)35-20-4-8-30(9-5-20)15-17-10-24(28)23(14-22(17)16-2-3-16)25(32)29-36(33,34)31-6-1-7-31;1-2(3)4/h10-14,16,20H,1-9,15H2,(H,29,32);1H3,(H,3,4)
InChIKeyYLMCUSXGZITGPO-UHFFFAOYSA-N
XLogP4.82
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide with MolForge

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Related Compounds

N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 174983251
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118353569
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide
CID 118359733
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide
CID 118353802
5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
CID 126732930
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 118110586
4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118353624
4-[[4-[(5-bromo-3-chloro-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118120201
N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide
CID 123593499
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide
CID 86703800
4-[[1-[(3-chloro-5-cyclopropyloxyphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122700254

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide?
The IUPAC name of acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide (CID 162329191) is acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide is CC(=O)O.O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(CN2CCC(Oc3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide?
The InChIKey is YLMCUSXGZITGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FN3O4S.C2H4O2/c26-18-11-19(27)13-21(12-18)35-20-4-8-30(9-5-20)15-17-10-24(28)23(14-22(17)16-2-3-16)25(32)29-36(33,34)31-6-1-7-31;1-2(3)4/h10-14,16,20H,1-9,15H2,(H,29,32);1H3,(H,3,4).
What are the key properties of acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide?
acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide has a molecular weight of 616.54 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 162329191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).