[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid

C18H15F4N3O5S — CID 146301441

IUPAC[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)C1
InChIInChI=1S/C18H15F4N3O5S/c19-12-2-1-9(17(26)23-11-6-13(20)16(22)14(21)7-11)5-15(12)31(29,30)25-4-3-10(8-25)24-18(27)28/h1-2,5-7,10,24H,3-4,8H2,(H,23,26)(H,27,28)
InChIKeySIVRKRSXNVDCCU-UHFFFAOYSA-N
MW461.39 g/mol
LogP2.53
Rot. Bonds5

About [1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid

[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid (PubChem CID 146301441) has the molecular formula C18H15F4N3O5S and a molecular weight of 461.39 g/mol. Its IUPAC name is [1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid
PubChem CID146301441
Molecular FormulaC18H15F4N3O5S
Molecular Weight461.39 g/mol
Exact Mass461.07
IUPAC Name[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)C1
InChIInChI=1S/C18H15F4N3O5S/c19-12-2-1-9(17(26)23-11-6-13(20)16(22)14(21)7-11)5-15(12)31(29,30)25-4-3-10(8-25)24-18(27)28/h1-2,5-7,10,24H,3-4,8H2,(H,23,26)(H,27,28)
InChIKeySIVRKRSXNVDCCU-UHFFFAOYSA-N
XLogP2.53
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 52.53
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-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146301309
4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 118230075
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547391
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
4-fluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 27241778
3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146302503
4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118229976
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4089870
N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide
CID 118230130
[(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid
CID 146301412

Frequently Asked Questions

What is the IUPAC name of [1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid (CID 146301441) is [1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid is O=C(O)NC1CCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)C1.
What is the InChIKey of [1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid?
The InChIKey is SIVRKRSXNVDCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O5S/c19-12-2-1-9(17(26)23-11-6-13(20)16(22)14(21)7-11)5-15(12)31(29,30)25-4-3-10(8-25)24-18(27)28/h1-2,5-7,10,24H,3-4,8H2,(H,23,26)(H,27,28).
What are the key properties of [1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid?
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid has a molecular weight of 461.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 146301441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).