[(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid

C20H19F4N3O5S — CID 146301412

IUPAC[(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CCCCN1S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F
InChIInChI=1S/C20H19F4N3O5S/c21-14-5-4-11(19(28)26-12-8-15(22)18(24)16(23)9-12)7-17(14)33(31,32)27-6-2-1-3-13(27)10-25-20(29)30/h4-5,7-9,13,25H,1-3,6,10H2,(H,26,28)(H,29,30)/t13-/m1/s1
InChIKeyZOHFOUPPCIGYLV-CYBMUJFWSA-N
MW489.45 g/mol
LogP3.31
Rot. Bonds6

About [(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid

[(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid (PubChem CID 146301412) has the molecular formula C20H19F4N3O5S and a molecular weight of 489.45 g/mol. Its IUPAC name is [(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid
PubChem CID146301412
Molecular FormulaC20H19F4N3O5S
Molecular Weight489.45 g/mol
Exact Mass489.10
IUPAC Name[(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CCCCN1S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F
InChIInChI=1S/C20H19F4N3O5S/c21-14-5-4-11(19(28)26-12-8-15(22)18(24)16(23)9-12)7-17(14)33(31,32)27-6-2-1-3-13(27)10-25-20(29)30/h4-5,7-9,13,25H,1-3,6,10H2,(H,26,28)(H,29,30)/t13-/m1/s1
InChIKeyZOHFOUPPCIGYLV-CYBMUJFWSA-N
XLogP3.31
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146302503
4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 118230075
tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate
CID 146304028
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid
CID 146301441
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547391
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146301309
tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate
CID 146301498
4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118404422
3-(3,3-difluoro-4-hydroxyazepan-1-yl)sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 118230180
[(1S,2S)-2-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]cyclopentyl]carbamic acid
CID 146301482
N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-3,4-difluorobenzamide
CID 18574803
4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118229976

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid?
The IUPAC name of [(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid (CID 146301412) is [(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid.
What is the SMILES notation for [(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid?
The canonical SMILES for [(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid is O=C(O)NC[C@H]1CCCCN1S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F.
What is the InChIKey of [(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid?
The InChIKey is ZOHFOUPPCIGYLV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19F4N3O5S/c21-14-5-4-11(19(28)26-12-8-15(22)18(24)16(23)9-12)7-17(14)33(31,32)27-6-2-1-3-13(27)10-25-20(29)30/h4-5,7-9,13,25H,1-3,6,10H2,(H,26,28)(H,29,30)/t13-/m1/s1.
What are the key properties of [(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid?
[(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid has a molecular weight of 489.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid is sourced from PubChem (CID 146301412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).