1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one

C31H29Cl3F2N4O3S2 — CID 147243769

IUPAC1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one
SMILESCC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2ccc(S(=O)(=O)CC(=O)CN3CCCC3)cc2Cl)n1-c1ncc(F)cc1F
InChIInChI=1S/C31H29Cl3F2N4O3S2/c1-31(2,20-6-8-24(32)26(34)11-20)28-15-38-30(40(28)29-27(36)12-21(35)14-37-29)44-17-19-5-7-23(13-25(19)33)45(42,43)18-22(41)16-39-9-3-4-10-39/h5-8,11-15H,3-4,9-10,16-18H2,1-2H3
InChIKeyCLHFTLLBVJJUAE-UHFFFAOYSA-N
MW714.09 g/mol
LogP7.56
Rot. Bonds11

About 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one

1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one (PubChem CID 147243769) has the molecular formula C31H29Cl3F2N4O3S2 and a molecular weight of 714.09 g/mol. Its IUPAC name is 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one
PubChem CID147243769
Molecular FormulaC31H29Cl3F2N4O3S2
Molecular Weight714.09 g/mol
Exact Mass712.07
IUPAC Name1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one
SMILESCC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2ccc(S(=O)(=O)CC(=O)CN3CCCC3)cc2Cl)n1-c1ncc(F)cc1F
InChIInChI=1S/C31H29Cl3F2N4O3S2/c1-31(2,20-6-8-24(32)26(34)11-20)28-15-38-30(40(28)29-27(36)12-21(35)14-37-29)44-17-19-5-7-23(13-25(19)33)45(42,43)18-22(41)16-39-9-3-4-10-39/h5-8,11-15H,3-4,9-10,16-18H2,1-2H3
InChIKeyCLHFTLLBVJJUAE-UHFFFAOYSA-N
XLogP7.56
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.09
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one?
The IUPAC name of 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one (CID 147243769) is 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one.
What is the SMILES notation for 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one?
The canonical SMILES for 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one is CC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2ccc(S(=O)(=O)CC(=O)CN3CCCC3)cc2Cl)n1-c1ncc(F)cc1F.
What is the InChIKey of 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one?
The InChIKey is CLHFTLLBVJJUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl3F2N4O3S2/c1-31(2,20-6-8-24(32)26(34)11-20)28-15-38-30(40(28)29-27(36)12-21(35)14-37-29)44-17-19-5-7-23(13-25(19)33)45(42,43)18-22(41)16-39-9-3-4-10-39/h5-8,11-15H,3-4,9-10,16-18H2,1-2H3.
What are the key properties of 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one?
1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one has a molecular weight of 714.09 g/mol, XLogP of 7.56, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(3,5-difluoro-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylpropan-2-one is sourced from PubChem (CID 147243769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).