(2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide

C18H17F3N2O5S — CID 40957516

IUPAC(2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1OC(F)F)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H17F3N2O5S/c19-11-5-7-13(8-6-11)29(26,27)23-10-12(24)9-15(23)17(25)22-14-3-1-2-4-16(14)28-18(20)21/h1-8,12,15,18,24H,9-10H2,(H,22,25)/t12-,15-/m0/s1
InChIKeyZWNWIZAXLQNWDL-WFASDCNBSA-N
MW430.40 g/mol
LogP2.19
Rot. Bonds6

About (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide

(2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 40957516) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
PubChem CID40957516
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC Name(2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1OC(F)F)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H17F3N2O5S/c19-11-5-7-13(8-6-11)29(26,27)23-10-12(24)9-15(23)17(25)22-14-3-1-2-4-16(14)28-18(20)21/h1-8,12,15,18,24H,9-10H2,(H,22,25)/t12-,15-/m0/s1
InChIKeyZWNWIZAXLQNWDL-WFASDCNBSA-N
XLogP2.19
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide (CID 40957516) is (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide is O=C(Nc1ccccc1OC(F)F)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is ZWNWIZAXLQNWDL-WFASDCNBSA-N. The full InChI is InChI=1S/C18H17F3N2O5S/c19-11-5-7-13(8-6-11)29(26,27)23-10-12(24)9-15(23)17(25)22-14-3-1-2-4-16(14)28-18(20)21/h1-8,12,15,18,24H,9-10H2,(H,22,25)/t12-,15-/m0/s1.
What are the key properties of (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
(2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 430.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 40957516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).