4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile

C26H17ClF3N3O2S — CID 99934504

IUPAC4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(C2CC2)nc1S[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H17ClF3N3O2S/c27-17-8-6-14(7-9-17)19-11-21(15-4-5-15)32-24(20(19)13-31)36-22-12-23(34)33(25(22)35)18-3-1-2-16(10-18)26(28,29)30/h1-3,6-11,15,22H,4-5,12H2/t22-/m0/s1
InChIKeyFEWOPGQUQDPKSI-QFIPXVFZSA-N
MW527.96 g/mol
LogP6.59
Rot. Bonds5

About 4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile

4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile (PubChem CID 99934504) has the molecular formula C26H17ClF3N3O2S and a molecular weight of 527.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile
PubChem CID99934504
Molecular FormulaC26H17ClF3N3O2S
Molecular Weight527.96 g/mol
Exact Mass527.07
IUPAC Name4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(C2CC2)nc1S[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H17ClF3N3O2S/c27-17-8-6-14(7-9-17)19-11-21(15-4-5-15)32-24(20(19)13-31)36-22-12-23(34)33(25(22)35)18-3-1-2-16(10-18)26(28,29)30/h1-3,6-11,15,22H,4-5,12H2/t22-/m0/s1
InChIKeyFEWOPGQUQDPKSI-QFIPXVFZSA-N
XLogP6.59
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.96
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile (CID 99934504) is 4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)cc(C2CC2)nc1S[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile?
The InChIKey is FEWOPGQUQDPKSI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H17ClF3N3O2S/c27-17-8-6-14(7-9-17)19-11-21(15-4-5-15)32-24(20(19)13-31)36-22-12-23(34)33(25(22)35)18-3-1-2-16(10-18)26(28,29)30/h1-3,6-11,15,22H,4-5,12H2/t22-/m0/s1.
What are the key properties of 4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile?
4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile has a molecular weight of 527.96 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-cyclopropyl-2-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 99934504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).