tert-butyl N-cyclohexyl-N-[[4-[4-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate

C40H45F3N4O3 — CID 139943954

IUPACtert-butyl N-cyclohexyl-N-[[4-[4-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCc1ncccc1CN(Cc1ccc(-c2ccc(CN(C(=O)OC(C)(C)C)C3CCCCC3)cc2)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H45F3N4O3/c1-28-33(9-8-24-44-28)27-46(37(48)45-35-22-20-34(21-23-35)40(41,42)43)25-29-12-16-31(17-13-29)32-18-14-30(15-19-32)26-47(36-10-6-5-7-11-36)38(49)50-39(2,3)4/h8-9,12-24,36H,5-7,10-11,25-27H2,1-4H3,(H,45,48)
InChIKeyLHDOKKGBTGDXTI-UHFFFAOYSA-N
MW686.82 g/mol
LogP10.38
Rot. Bonds9

About tert-butyl N-cyclohexyl-N-[[4-[4-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate

tert-butyl N-cyclohexyl-N-[[4-[4-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate (PubChem CID 139943954) has the molecular formula C40H45F3N4O3 and a molecular weight of 686.82 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[[4-[4-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[[4-[4-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate
PubChem CID139943954
Molecular FormulaC40H45F3N4O3
Molecular Weight686.82 g/mol
Exact Mass686.34
IUPAC Nametert-butyl N-cyclohexyl-N-[[4-[4-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCc1ncccc1CN(Cc1ccc(-c2ccc(CN(C(=O)OC(C)(C)C)C3CCCCC3)cc2)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H45F3N4O3/c1-28-33(9-8-24-44-28)27-46(37(48)45-35-22-20-34(21-23-35)40(41,42)43)25-29-12-16-31(17-13-29)32-18-14-30(15-19-32)26-47(36-10-6-5-7-11-36)38(49)50-39(2,3)4/h8-9,12-24,36H,5-7,10-11,25-27H2,1-4H3,(H,45,48)
InChIKeyLHDOKKGBTGDXTI-UHFFFAOYSA-N
XLogP10.38
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[[4-[4-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclohexyl-N-[[4-[4-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate (CID 139943954) is tert-butyl N-cyclohexyl-N-[[4-[4-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[[4-[4-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[[4-[4-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate is Cc1ncccc1CN(Cc1ccc(-c2ccc(CN(C(=O)OC(C)(C)C)C3CCCCC3)cc2)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[[4-[4-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is LHDOKKGBTGDXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N4O3/c1-28-33(9-8-24-44-28)27-46(37(48)45-35-22-20-34(21-23-35)40(41,42)43)25-29-12-16-31(17-13-29)32-18-14-30(15-19-32)26-47(36-10-6-5-7-11-36)38(49)50-39(2,3)4/h8-9,12-24,36H,5-7,10-11,25-27H2,1-4H3,(H,45,48).
What are the key properties of tert-butyl N-cyclohexyl-N-[[4-[4-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
tert-butyl N-cyclohexyl-N-[[4-[4-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 686.82 g/mol, XLogP of 10.38, 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-[[(2-methyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 139943954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).