[(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate

C28H29F9N2O5 — CID 87954004

IUPAC[(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C(C)C)N(OC(=O)OC(C)C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C28H29F9N2O5/c1-14(2)22-12-23(20-11-17(26(29,30)31)6-7-21(20)39(22)44-25(41)43-15(3)4)38(24(40)42-5)13-16-8-18(27(32,33)34)10-19(9-16)28(35,36)37/h6-11,14-15,22-23H,12-13H2,1-5H3/t22-,23-/m0/s1
InChIKeyGSBVMZSVBLQCKB-GOTSBHOMSA-N
MW644.53 g/mol
LogP8.76
Rot. Bonds6

About [(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate

[(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate (PubChem CID 87954004) has the molecular formula C28H29F9N2O5 and a molecular weight of 644.53 g/mol. Its IUPAC name is [(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate
PubChem CID87954004
Molecular FormulaC28H29F9N2O5
Molecular Weight644.53 g/mol
Exact Mass644.19
IUPAC Name[(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C(C)C)N(OC(=O)OC(C)C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C28H29F9N2O5/c1-14(2)22-12-23(20-11-17(26(29,30)31)6-7-21(20)39(22)44-25(41)43-15(3)4)38(24(40)42-5)13-16-8-18(27(32,33)34)10-19(9-16)28(35,36)37/h6-11,14-15,22-23H,12-13H2,1-5H3/t22-,23-/m0/s1
InChIKeyGSBVMZSVBLQCKB-GOTSBHOMSA-N
XLogP8.76
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.53
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate?
The IUPAC name of [(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate (CID 87954004) is [(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate.
What is the SMILES notation for [(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate?
The canonical SMILES for [(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C(C)C)N(OC(=O)OC(C)C)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of [(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate?
The InChIKey is GSBVMZSVBLQCKB-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H29F9N2O5/c1-14(2)22-12-23(20-11-17(26(29,30)31)6-7-21(20)39(22)44-25(41)43-15(3)4)38(24(40)42-5)13-16-8-18(27(32,33)34)10-19(9-16)28(35,36)37/h6-11,14-15,22-23H,12-13H2,1-5H3/t22-,23-/m0/s1.
What are the key properties of [(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate?
[(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate has a molecular weight of 644.53 g/mol, XLogP of 8.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate is sourced from PubChem (CID 87954004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).