tert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate

C40H44F3N3O4 — CID 139943680

IUPACtert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCOc1ccc(N(Cc2ccc(-c3ccc(CN(C(=O)OC(C)(C)C)C4CCCCC4)cc3)cc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H44F3N3O4/c1-39(2,3)50-38(48)46(34-8-6-5-7-9-34)27-29-12-16-31(17-13-29)30-14-10-28(11-15-30)26-45(35-22-24-36(49-4)25-23-35)37(47)44-33-20-18-32(19-21-33)40(41,42)43/h10-25,34H,5-9,26-27H2,1-4H3,(H,44,47)
InChIKeyLZSSGGIGEDSLEZ-UHFFFAOYSA-N
MW687.80 g/mol
LogP10.69
Rot. Bonds9

About tert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate

tert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate (PubChem CID 139943680) has the molecular formula C40H44F3N3O4 and a molecular weight of 687.80 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate
PubChem CID139943680
Molecular FormulaC40H44F3N3O4
Molecular Weight687.80 g/mol
Exact Mass687.33
IUPAC Nametert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCOc1ccc(N(Cc2ccc(-c3ccc(CN(C(=O)OC(C)(C)C)C4CCCCC4)cc3)cc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H44F3N3O4/c1-39(2,3)50-38(48)46(34-8-6-5-7-9-34)27-29-12-16-31(17-13-29)30-14-10-28(11-15-30)26-45(35-22-24-36(49-4)25-23-35)37(47)44-33-20-18-32(19-21-33)40(41,42)43/h10-25,34H,5-9,26-27H2,1-4H3,(H,44,47)
InChIKeyLZSSGGIGEDSLEZ-UHFFFAOYSA-N
XLogP10.69
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.80
LogP ≤ 510.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
3-(P-Anisyl)-1,1-dibenzylurea
CID 3717527
1-(1,2-Diphenyl-ethyl)-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 10971892
1-(1-Benzylpiperidin-4-yl)-3-(4-phenoxyphenyl)-1-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 44533789
3-(4-Phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid
CID 44533810
1-(1-Benzylpiperidin-4-yl)-3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 44533812
1-[4-[2-(Benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44536907
xv1-[2-(4-Benzyl-piperidin-1-ylmethyl)-benzyl]-3-(4-methoxy-phenyl)-urea
CID 11826382
1-[2-(4-tert-Butyl-phenyl)-2-(4-cyclohexyl-piperazin-1-yl)-ethyl]-3-(4-methoxy-phenyl)-urea
CID 44401056
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-3-(4-methoxy-phenyl)-urea
CID 44401235
1-Benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 126711752
US10807988, Example SC_3191
CID 130201161

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate (CID 139943680) is tert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate is COc1ccc(N(Cc2ccc(-c3ccc(CN(C(=O)OC(C)(C)C)C4CCCCC4)cc3)cc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is LZSSGGIGEDSLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N3O4/c1-39(2,3)50-38(48)46(34-8-6-5-7-9-34)27-29-12-16-31(17-13-29)30-14-10-28(11-15-30)26-45(35-22-24-36(49-4)25-23-35)37(47)44-33-20-18-32(19-21-33)40(41,42)43/h10-25,34H,5-9,26-27H2,1-4H3,(H,44,47).
What are the key properties of tert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate?
tert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 687.80 g/mol, XLogP of 10.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexyl-N-[[4-[4-[[4-methoxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 139943680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).