tert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate

C50H41F4N5O2S2 — CID 167081528

IUPACtert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CSc2nc(-c3ccc(-c4ccc(-c5cn(-c6cccc(F)c6)c(SCc6ccc(C(F)F)cc6)n5)cc4)cc3)cn2-c2cccc(F)c2)cc1
InChIInChI=1S/C50H41F4N5O2S2/c1-50(2,3)61-49(60)55-41-24-12-33(13-25-41)31-63-48-57-45(29-59(48)43-9-5-7-40(52)27-43)37-22-18-35(19-23-37)34-16-20-36(21-17-34)44-28-58(42-8-4-6-39(51)26-42)47(56-44)62-30-32-10-14-38(15-11-32)46(53)54/h4-29,46H,30-31H2,1-3H3,(H,55,60)
InChIKeyCNBIXXCWXBSKII-UHFFFAOYSA-N
MW884.04 g/mol
LogP14.21
Rot. Bonds13

About tert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate

tert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate (PubChem CID 167081528) has the molecular formula C50H41F4N5O2S2 and a molecular weight of 884.04 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate
PubChem CID167081528
Molecular FormulaC50H41F4N5O2S2
Molecular Weight884.04 g/mol
Exact Mass883.26
IUPAC Nametert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CSc2nc(-c3ccc(-c4ccc(-c5cn(-c6cccc(F)c6)c(SCc6ccc(C(F)F)cc6)n5)cc4)cc3)cn2-c2cccc(F)c2)cc1
InChIInChI=1S/C50H41F4N5O2S2/c1-50(2,3)61-49(60)55-41-24-12-33(13-25-41)31-63-48-57-45(29-59(48)43-9-5-7-40(52)27-43)37-22-18-35(19-23-37)34-16-20-36(21-17-34)44-28-58(42-8-4-6-39(51)26-42)47(56-44)62-30-32-10-14-38(15-11-32)46(53)54/h4-29,46H,30-31H2,1-3H3,(H,55,60)
InChIKeyCNBIXXCWXBSKII-UHFFFAOYSA-N
XLogP14.21
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.04
LogP ≤ 514.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[4-(4-fluorophenyl)phenyl]-hydroxymethyl]phenyl]carbamate
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1-(3-methylphenyl)-4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
CID 163368823
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
tert-butyl N-[4-[2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)-2-oxoethyl]phenyl]carbamate
CID 78893994
tert-butyl N-[4-[4-[4-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate
CID 46866943
tert-butyl N-[2-[4-[2-ethyl-4-(4-fluorophenyl)imidazol-1-yl]phenyl]ethyl]carbamate
CID 22291428
tert-butyl N-[4-[1-(3,5-difluorophenyl)ethylamino]phenyl]carbamate
CID 113354871
tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790
tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate
CID 86588044
tert-butyl N-[4-fluoro-3-[[4-(methylsulfanylmethyl)benzoyl]amino]phenyl]carbamate
CID 86930596
tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate
CID 169041652
2-[1,4-bis(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 4558088

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate (CID 167081528) is tert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CSc2nc(-c3ccc(-c4ccc(-c5cn(-c6cccc(F)c6)c(SCc6ccc(C(F)F)cc6)n5)cc4)cc3)cn2-c2cccc(F)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate?
The InChIKey is CNBIXXCWXBSKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41F4N5O2S2/c1-50(2,3)61-49(60)55-41-24-12-33(13-25-41)31-63-48-57-45(29-59(48)43-9-5-7-40(52)27-43)37-22-18-35(19-23-37)34-16-20-36(21-17-34)44-28-58(42-8-4-6-39(51)26-42)47(56-44)62-30-32-10-14-38(15-11-32)46(53)54/h4-29,46H,30-31H2,1-3H3,(H,55,60).
What are the key properties of tert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate?
tert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate has a molecular weight of 884.04 g/mol, XLogP of 14.21, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[4-[4-[2-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1-(3-fluorophenyl)imidazol-4-yl]phenyl]phenyl]-1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]carbamate is sourced from PubChem (CID 167081528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).