methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate

C42H32Cl2F6N6O4S2 — CID 123277242

IUPACmethyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4C(F)(F)F)cc3)s2)(c2ncc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4C(F)(F)F)cc3)s2)CC1
InChIInChI=1S/C42H32Cl2F6N6O4S2/c1-60-35(57)24-14-16-40(17-15-24,36-51-20-33(61-36)22-2-8-27(9-3-22)53-38(58)55-31-12-6-25(43)18-29(31)41(45,46)47)37-52-21-34(62-37)23-4-10-28(11-5-23)54-39(59)56-32-13-7-26(44)19-30(32)42(48,49)50/h2-13,18-21,24H,14-17H2,1H3,(H2,53,55,58)(H2,54,56,59)
InChIKeyJHKGKBFJLSKGGU-UHFFFAOYSA-N
MW933.78 g/mol
LogP13.22
Rot. Bonds9

About methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate

methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 123277242) has the molecular formula C42H32Cl2F6N6O4S2 and a molecular weight of 933.78 g/mol. Its IUPAC name is methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID123277242
Molecular FormulaC42H32Cl2F6N6O4S2
Molecular Weight933.78 g/mol
Exact Mass932.12
IUPAC Namemethyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4C(F)(F)F)cc3)s2)(c2ncc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4C(F)(F)F)cc3)s2)CC1
InChIInChI=1S/C42H32Cl2F6N6O4S2/c1-60-35(57)24-14-16-40(17-15-24,36-51-20-33(61-36)22-2-8-27(9-3-22)53-38(58)55-31-12-6-25(43)18-29(31)41(45,46)47)37-52-21-34(62-37)23-4-10-28(11-5-23)54-39(59)56-32-13-7-26(44)19-30(32)42(48,49)50/h2-13,18-21,24H,14-17H2,1H3,(H2,53,55,58)(H2,54,56,59)
InChIKeyJHKGKBFJLSKGGU-UHFFFAOYSA-N
XLogP13.22
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.78
LogP ≤ 513.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[5-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 66610522
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea
CID 25107117
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 108992359
methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 56929617
methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 45493078
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(cyclopropylmethyl)urea
CID 3867881
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea
CID 108886509
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2,4-dimethoxyphenyl)urea
CID 108992212
[(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 2358089
methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354289
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103603473
N-[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]cyclobutanecarboxamide
CID 113036586

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate (CID 123277242) is methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4C(F)(F)F)cc3)s2)(c2ncc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4C(F)(F)F)cc3)s2)CC1.
What is the InChIKey of methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is JHKGKBFJLSKGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32Cl2F6N6O4S2/c1-60-35(57)24-14-16-40(17-15-24,36-51-20-33(61-36)22-2-8-27(9-3-22)53-38(58)55-31-12-6-25(43)18-29(31)41(45,46)47)37-52-21-34(62-37)23-4-10-28(11-5-23)54-39(59)56-32-13-7-26(44)19-30(32)42(48,49)50/h2-13,18-21,24H,14-17H2,1H3,(H2,53,55,58)(H2,54,56,59).
What are the key properties of methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 933.78 g/mol, XLogP of 13.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123277242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).