1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea

C31H30ClF4N5O3S2 — CID 66740124

IUPAC1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
SMILESCC(C)(c1ccc(F)c(C(F)F)c1)c1cnc(SCc2ccc(S(=O)(=O)NC(=O)NN3CCCC3)cc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C31H30ClF4N5O3S2/c1-31(2,20-6-12-26(34)24(15-20)28(35)36)27-17-37-30(41(27)22-9-7-21(33)8-10-22)45-18-19-5-11-23(16-25(19)32)46(43,44)39-29(42)38-40-13-3-4-14-40/h5-12,15-17,28H,3-4,13-14,18H2,1-2H3,(H2,38,39,42)
InChIKeyRKIFFLSSUFRPMK-UHFFFAOYSA-N
MW696.19 g/mol
LogP7.36
Rot. Bonds10

About 1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea

1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea (PubChem CID 66740124) has the molecular formula C31H30ClF4N5O3S2 and a molecular weight of 696.19 g/mol. Its IUPAC name is 1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea.

Molecular Properties

Compound Name1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
PubChem CID66740124
Molecular FormulaC31H30ClF4N5O3S2
Molecular Weight696.19 g/mol
Exact Mass695.14
IUPAC Name1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
SMILESCC(C)(c1ccc(F)c(C(F)F)c1)c1cnc(SCc2ccc(S(=O)(=O)NC(=O)NN3CCCC3)cc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C31H30ClF4N5O3S2/c1-31(2,20-6-12-26(34)24(15-20)28(35)36)27-17-37-30(41(27)22-9-7-21(33)8-10-22)45-18-19-5-11-23(16-25(19)32)46(43,44)39-29(42)38-40-13-3-4-14-40/h5-12,15-17,28H,3-4,13-14,18H2,1-2H3,(H2,38,39,42)
InChIKeyRKIFFLSSUFRPMK-UHFFFAOYSA-N
XLogP7.36
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.19
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
CID 66740365
1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(3,4-difluorophenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
CID 66740707
1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
CID 66740489
1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea
CID 66741079
1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
CID 66740168
1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-piperidin-1-ylurea
CID 66741510
1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea
CID 66740791
1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea
CID 66741206
1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(5-chloro-4-methyl-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
CID 66740759
1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one
CID 158666846
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 66741222
1-[3-chloro-4-[[5-[1-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methylphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
CID 66740940

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea?
The IUPAC name of 1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea (CID 66740124) is 1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea.
What is the SMILES notation for 1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea?
The canonical SMILES for 1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea is CC(C)(c1ccc(F)c(C(F)F)c1)c1cnc(SCc2ccc(S(=O)(=O)NC(=O)NN3CCCC3)cc2Cl)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea?
The InChIKey is RKIFFLSSUFRPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF4N5O3S2/c1-31(2,20-6-12-26(34)24(15-20)28(35)36)27-17-37-30(41(27)22-9-7-21(33)8-10-22)45-18-19-5-11-23(16-25(19)32)46(43,44)39-29(42)38-40-13-3-4-14-40/h5-12,15-17,28H,3-4,13-14,18H2,1-2H3,(H2,38,39,42).
What are the key properties of 1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea?
1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea has a molecular weight of 696.19 g/mol, XLogP of 7.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[[5-[2-[3-(difluoromethyl)-4-fluorophenyl]propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea is sourced from PubChem (CID 66740124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).