tert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate

C32H39F9N2O3 — CID 143769459

IUPACtert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
SMILESCOC(c1ccc(C(F)(F)F)cc1CN[C@@H](C)C(NC(=O)OC(C)(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C32H39F9N2O3/c1-18(42-17-21-15-22(30(33,34)35)11-12-25(21)27(45-5)19-9-7-6-8-10-19)26(43-28(44)46-29(2,3)4)20-13-23(31(36,37)38)16-24(14-20)32(39,40)41/h11-16,18-19,26-27,42H,6-10,17H2,1-5H3,(H,43,44)/t18-,26?,27?/m0/s1
InChIKeyLXJIGKJRYHQJKE-VVYOJRGZSA-N
MW670.66 g/mol
LogP9.75
Rot. Bonds9

About tert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate

tert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate (PubChem CID 143769459) has the molecular formula C32H39F9N2O3 and a molecular weight of 670.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
PubChem CID143769459
Molecular FormulaC32H39F9N2O3
Molecular Weight670.66 g/mol
Exact Mass670.28
IUPAC Nametert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
SMILESCOC(c1ccc(C(F)(F)F)cc1CN[C@@H](C)C(NC(=O)OC(C)(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C32H39F9N2O3/c1-18(42-17-21-15-22(30(33,34)35)11-12-25(21)27(45-5)19-9-7-6-8-10-19)26(43-28(44)46-29(2,3)4)20-13-23(31(36,37)38)16-24(14-20)32(39,40)41/h11-16,18-19,26-27,42H,6-10,17H2,1-5H3,(H,43,44)/t18-,26?,27?/m0/s1
InChIKeyLXJIGKJRYHQJKE-VVYOJRGZSA-N
XLogP9.75
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.66
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid
CID 87637910
[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide
CID 86615050
tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate
CID 89199023
2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)benzaldehyde
CID 58968699
2-amino-1-[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]propan-1-ol
CID 68852821
tert-butyl N-[1-cyclohexyl-1-(ethylamino)propan-2-yl]carbamate
CID 69262935
tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 171666541
tert-butyl N-[2,3-dihydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 76571202
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 131735876
3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880374
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate (CID 143769459) is tert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate is COC(c1ccc(C(F)(F)F)cc1CN[C@@H](C)C(NC(=O)OC(C)(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate?
The InChIKey is LXJIGKJRYHQJKE-VVYOJRGZSA-N. The full InChI is InChI=1S/C32H39F9N2O3/c1-18(42-17-21-15-22(30(33,34)35)11-12-25(21)27(45-5)19-9-7-6-8-10-19)26(43-28(44)46-29(2,3)4)20-13-23(31(36,37)38)16-24(14-20)32(39,40)41/h11-16,18-19,26-27,42H,6-10,17H2,1-5H3,(H,43,44)/t18-,26?,27?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate?
tert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate has a molecular weight of 670.66 g/mol, XLogP of 9.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate is sourced from PubChem (CID 143769459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).