5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide

C21H19ClF7N3O2S — CID 169123979

IUPAC5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide
SMILES[H]N=[S@](C)(=O)c1cc(NC(=O)c2cc(Cl)c(C(F)(F)F)cc2N2CCC(C(F)(F)F)CC2)ccc1F
InChIInChI=1S/C21H19ClF7N3O2S/c1-35(30,34)18-8-12(2-3-16(18)23)31-19(33)13-9-15(22)14(21(27,28)29)10-17(13)32-6-4-11(5-7-32)20(24,25)26/h2-3,8-11,30H,4-7H2,1H3,(H,31,33)/t35-/m1/s1
InChIKeyPRUVDLKEQOEMDQ-PGUFJCEWSA-N
MW545.91 g/mol
LogP6.56
Rot. Bonds4

About 5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide

5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide (PubChem CID 169123979) has the molecular formula C21H19ClF7N3O2S and a molecular weight of 545.91 g/mol. Its IUPAC name is 5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide.

Molecular Properties

Compound Name5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide
PubChem CID169123979
Molecular FormulaC21H19ClF7N3O2S
Molecular Weight545.91 g/mol
Exact Mass545.08
IUPAC Name5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide
SMILES[H]N=[S@](C)(=O)c1cc(NC(=O)c2cc(Cl)c(C(F)(F)F)cc2N2CCC(C(F)(F)F)CC2)ccc1F
InChIInChI=1S/C21H19ClF7N3O2S/c1-35(30,34)18-8-12(2-3-16(18)23)31-19(33)13-9-15(22)14(21(27,28)29)10-17(13)32-6-4-11(5-7-32)20(24,25)26/h2-3,8-11,30H,4-7H2,1H3,(H,31,33)/t35-/m1/s1
InChIKeyPRUVDLKEQOEMDQ-PGUFJCEWSA-N
XLogP6.56
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.91
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide
CID 169124115
tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124950
N-[4-[(4-bromophenyl)carbamoyl]-3-[4-(trifluoromethyl)piperidin-1-yl]phenyl]-2,6-dichloro-4-[(2-methylprop-2-enoylamino)methyl]benzamide
CID 88896957
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 170149340
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-propan-2-ylsulfonylbenzamide
CID 39899496
tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate
CID 59204925
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 17168217
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-morpholin-4-ylsulfonylbenzamide
CID 55480057
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 5066273
5-chloro-2-fluoro-N-pyrimidin-5-yl-4-(trifluoromethyl)benzamide
CID 170632931
2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluorobenzamide
CID 110452028
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226611

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide?
The IUPAC name of 5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide (CID 169123979) is 5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide.
What is the SMILES notation for 5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide?
The canonical SMILES for 5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide is [H]N=[S@](C)(=O)c1cc(NC(=O)c2cc(Cl)c(C(F)(F)F)cc2N2CCC(C(F)(F)F)CC2)ccc1F.
What is the InChIKey of 5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide?
The InChIKey is PRUVDLKEQOEMDQ-PGUFJCEWSA-N. The full InChI is InChI=1S/C21H19ClF7N3O2S/c1-35(30,34)18-8-12(2-3-16(18)23)31-19(33)13-9-15(22)14(21(27,28)29)10-17(13)32-6-4-11(5-7-32)20(24,25)26/h2-3,8-11,30H,4-7H2,1H3,(H,31,33)/t35-/m1/s1.
What are the key properties of 5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide?
5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide has a molecular weight of 545.91 g/mol, XLogP of 6.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide is sourced from PubChem (CID 169123979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).