(2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C18H19ClF3N3O4S — CID 59543541

IUPAC(2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCC(Oc1ccc(S(=O)(=O)[C@H]2CN[C@H](C(=O)NC3(C#N)CC3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H19ClF3N3O4S/c1-10(18(20,21)22)29-11-2-3-15(13(19)6-11)30(27,28)12-7-14(24-8-12)16(26)25-17(9-23)4-5-17/h2-3,6,10,12,14,24H,4-5,7-8H2,1H3,(H,25,26)/t10?,12-,14+/m1/s1
InChIKeyQOXLZGXUAPRKTK-VOHIISRTSA-N
MW465.88 g/mol
LogP2.35
Rot. Bonds6

About (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 59543541) has the molecular formula C18H19ClF3N3O4S and a molecular weight of 465.88 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID59543541
Molecular FormulaC18H19ClF3N3O4S
Molecular Weight465.88 g/mol
Exact Mass465.07
IUPAC Name(2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCC(Oc1ccc(S(=O)(=O)[C@H]2CN[C@H](C(=O)NC3(C#N)CC3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H19ClF3N3O4S/c1-10(18(20,21)22)29-11-2-3-15(13(19)6-11)30(27,28)12-7-14(24-8-12)16(26)25-17(9-23)4-5-17/h2-3,6,10,12,14,24H,4-5,7-8H2,1H3,(H,25,26)/t10?,12-,14+/m1/s1
InChIKeyQOXLZGXUAPRKTK-VOHIISRTSA-N
XLogP2.35
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.88
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 59543541) is (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is CC(Oc1ccc(S(=O)(=O)[C@H]2CN[C@H](C(=O)NC3(C#N)CC3)C2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is QOXLZGXUAPRKTK-VOHIISRTSA-N. The full InChI is InChI=1S/C18H19ClF3N3O4S/c1-10(18(20,21)22)29-11-2-3-15(13(19)6-11)30(27,28)12-7-14(24-8-12)16(26)25-17(9-23)4-5-17/h2-3,6,10,12,14,24H,4-5,7-8H2,1H3,(H,25,26)/t10?,12-,14+/m1/s1.
What are the key properties of (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 465.88 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).