tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C29H29F9N2O4 — CID 10282914

IUPACtert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C2CC2)N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C29H29F9N2O4/c1-26(2,3)44-25(42)40-21-8-7-17(27(30,31)32)12-20(21)23(13-22(40)16-5-6-16)39(24(41)43-4)14-15-9-18(28(33,34)35)11-19(10-15)29(36,37)38/h7-12,16,22-23H,5-6,13-14H2,1-4H3/t22-,23-/m0/s1
InChIKeyMCVZIDNWXDBJMO-GOTSBHOMSA-N
MW640.54 g/mol
LogP8.98
Rot. Bonds4

About tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 10282914) has the molecular formula C29H29F9N2O4 and a molecular weight of 640.54 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID10282914
Molecular FormulaC29H29F9N2O4
Molecular Weight640.54 g/mol
Exact Mass640.20
IUPAC Nametert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C2CC2)N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C29H29F9N2O4/c1-26(2,3)44-25(42)40-21-8-7-17(27(30,31)32)12-20(21)23(13-22(40)16-5-6-16)39(24(41)43-4)14-15-9-18(28(33,34)35)11-19(10-15)29(36,37)38/h7-12,16,22-23H,5-6,13-14H2,1-4H3/t22-,23-/m0/s1
InChIKeyMCVZIDNWXDBJMO-GOTSBHOMSA-N
XLogP8.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.54
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

Torcetrapib
CID 159325
CP-532623
CID 10145345
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9851652
ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10031215
US10030020, Example 158
CID 132114862
US10030020, Example 70
CID 132131681
CP 524515, >=98% (Hplc)
CID 10211106
Tert-butyl 6-(aminomethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate
CID 83671301
methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydro-4-quinolinylcarbamate
CID 9836018
(2R, 4S)-2-ethyl-4-methoxycarbonylamino-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester
CID 10126361
2,2,2-trifluoro-N-(2-methyl-1-(trifluoroacetyl)-1,2,3,4-tetrahydro-4-quinolinyl)-N-phenylacetamide
CID 2843959
Methyl [2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-YL]carbamate
CID 21350833

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 10282914) is tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C2CC2)N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is MCVZIDNWXDBJMO-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H29F9N2O4/c1-26(2,3)44-25(42)40-21-8-7-17(27(30,31)32)12-20(21)23(13-22(40)16-5-6-16)39(24(41)43-4)14-15-9-18(28(33,34)35)11-19(10-15)29(36,37)38/h7-12,16,22-23H,5-6,13-14H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 640.54 g/mol, XLogP of 8.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 10282914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).