tert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate

C32H39F3N4O5S — CID 66650484

IUPACtert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H39F3N4O5S/c1-8-9-10-11-14-38(6)29(40)23-15-20(17-39(23)30(41)44-31(3,4)5)43-25-16-22(28-37-26(18-45-28)32(33,34)35)36-27-19(2)24(42-7)13-12-21(25)27/h8,12-13,16,18,20,23H,1,9-11,14-15,17H2,2-7H3/t20-,23-/m0/s1
InChIKeyWNXWFLYJKPFZSH-REWPJTCUSA-N
MW648.75 g/mol
LogP7.27
Rot. Bonds10

About tert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 66650484) has the molecular formula C32H39F3N4O5S and a molecular weight of 648.75 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID66650484
Molecular FormulaC32H39F3N4O5S
Molecular Weight648.75 g/mol
Exact Mass648.26
IUPAC Nametert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H39F3N4O5S/c1-8-9-10-11-14-38(6)29(40)23-15-20(17-39(23)30(41)44-31(3,4)5)43-25-16-22(28-37-26(18-45-28)32(33,34)35)36-27-19(2)24(42-7)13-12-21(25)27/h8,12-13,16,18,20,23H,1,9-11,14-15,17H2,2-7H3/t20-,23-/m0/s1
InChIKeyWNXWFLYJKPFZSH-REWPJTCUSA-N
XLogP7.27
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate (CID 66650484) is tert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate is C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is WNXWFLYJKPFZSH-REWPJTCUSA-N. The full InChI is InChI=1S/C32H39F3N4O5S/c1-8-9-10-11-14-38(6)29(40)23-15-20(17-39(23)30(41)44-31(3,4)5)43-25-16-22(28-37-26(18-45-28)32(33,34)35)36-27-19(2)24(42-7)13-12-21(25)27/h8,12-13,16,18,20,23H,1,9-11,14-15,17H2,2-7H3/t20-,23-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 648.75 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 66650484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).