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

C29H29F9N2O3 — CID 10009106

IUPACtert-butyl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(=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/C29H29F9N2O3/c1-15(41)39(14-16-9-19(28(33,34)35)11-20(10-16)29(36,37)38)24-13-23(17-5-6-17)40(25(42)43-26(2,3)4)22-8-7-18(12-21(22)24)27(30,31)32/h7-12,17,23-24H,5-6,13-14H2,1-4H3/t23-,24-/m0/s1
InChIKeyPNDGAJOEQLTMFW-ZEQRLZLVSA-N
MW624.54 g/mol
LogP8.76
Rot. Bonds4

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

tert-butyl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 10009106) has the molecular formula C29H29F9N2O3 and a molecular weight of 624.54 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID10009106
Molecular FormulaC29H29F9N2O3
Molecular Weight624.54 g/mol
Exact Mass624.20
IUPAC Nametert-butyl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(=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/C29H29F9N2O3/c1-15(41)39(14-16-9-19(28(33,34)35)11-20(10-16)29(36,37)38)24-13-23(17-5-6-17)40(25(42)43-26(2,3)4)22-8-7-18(12-21(22)24)27(30,31)32/h7-12,17,23-24H,5-6,13-14H2,1-4H3/t23-,24-/m0/s1
InChIKeyPNDGAJOEQLTMFW-ZEQRLZLVSA-N
XLogP8.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.54
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-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
Propan-2-Yl N-[(2s,4r)-1-Ethanoyl-2-Methyl-6-[4-(Methylaminomethyl)phenyl]-3,4-Dihydro-2h-Quinolin-4-Yl]carbamate
CID 52912223
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
6-Ethyl-1,9-dimethyl-4-trifluoromethyl-6,7,8,9-tetrahydro-1H-pyrido[3,2-g]quinolin-2-one
CID 44276823
1-(2,6-Dimethyl-4-phenyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone
CID 2928826
US10030020, Example 142
CID 132114544
CP 524515, >=98% (Hplc)
CID 10211106
Tert-butyl 6-(aminomethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate
CID 83671301
(2R, 4S)-2-ethyl-4-methoxycarbonylamino-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester
CID 10126361
N-[2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 2835238

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 10009106) is tert-butyl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(=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-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is PNDGAJOEQLTMFW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H29F9N2O3/c1-15(41)39(14-16-9-19(28(33,34)35)11-20(10-16)29(36,37)38)24-13-23(17-5-6-17)40(25(42)43-26(2,3)4)22-8-7-18(12-21(22)24)27(30,31)32/h7-12,17,23-24H,5-6,13-14H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 624.54 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 10009106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).