propan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate

C26H27Cl2F3N2O4 — CID 70245534

IUPACpropan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)N(Cc1cc(Cl)cc(Cl)c1)C1c2cc(C(F)(F)F)ccc2N[C@H](C2CC2)[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C26H27Cl2F3N2O4/c1-13(2)37-24(34)21-22(15-4-5-15)32-20-7-6-16(26(29,30)31)10-19(20)23(21)33(25(35)36-3)12-14-8-17(27)11-18(28)9-14/h6-11,13,15,21-23,32H,4-5,12H2,1-3H3/t21-,22+,23?/m0/s1
InChIKeyRLQZQQHVCONIGR-ZVTBYLAHSA-N
MW559.41 g/mol
LogP7.09
Rot. Bonds6

About propan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate

propan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate (PubChem CID 70245534) has the molecular formula C26H27Cl2F3N2O4 and a molecular weight of 559.41 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate
PubChem CID70245534
Molecular FormulaC26H27Cl2F3N2O4
Molecular Weight559.41 g/mol
Exact Mass558.13
IUPAC Namepropan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)N(Cc1cc(Cl)cc(Cl)c1)C1c2cc(C(F)(F)F)ccc2N[C@H](C2CC2)[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C26H27Cl2F3N2O4/c1-13(2)37-24(34)21-22(15-4-5-15)32-20-7-6-16(26(29,30)31)10-19(20)23(21)33(25(35)36-3)12-14-8-17(27)11-18(28)9-14/h6-11,13,15,21-23,32H,4-5,12H2,1-3H3/t21-,22+,23?/m0/s1
InChIKeyRLQZQQHVCONIGR-ZVTBYLAHSA-N
XLogP7.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.41
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 87980271
propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10188742
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57283875
propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride
CID 87981530
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10211106
[(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
propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54019441
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide
CID 90707514
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate
CID 154452584
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea
CID 160713569
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54188629
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
CID 174469397

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The IUPAC name of propan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate (CID 70245534) is propan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate is COC(=O)N(Cc1cc(Cl)cc(Cl)c1)C1c2cc(C(F)(F)F)ccc2N[C@H](C2CC2)[C@@H]1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The InChIKey is RLQZQQHVCONIGR-ZVTBYLAHSA-N. The full InChI is InChI=1S/C26H27Cl2F3N2O4/c1-13(2)37-24(34)21-22(15-4-5-15)32-20-7-6-16(26(29,30)31)10-19(20)23(21)33(25(35)36-3)12-14-8-17(27)11-18(28)9-14/h6-11,13,15,21-23,32H,4-5,12H2,1-3H3/t21-,22+,23?/m0/s1.
What are the key properties of propan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate?
propan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate has a molecular weight of 559.41 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3S)-2-cyclopropyl-4-[(3,5-dichlorophenyl)methyl-methoxycarbonylamino]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 70245534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).