tert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate

C30H38ClF4NO4 — CID 144850557

IUPACtert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate
SMILESCC[C@@H](C[C@H](CC)N(C)Cc1cc(F)c(C(=O)OC(C)(C)C)cc1C1CC1)Oc1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C30H38ClF4NO4/c1-7-21(14-22(8-2)38-23-12-20(31)13-24(15-23)39-30(33,34)35)36(6)17-19-11-27(32)26(16-25(19)18-9-10-18)28(37)40-29(3,4)5/h11-13,15-16,18,21-22H,7-10,14,17H2,1-6H3/t21-,22-/m0/s1
InChIKeyBCWVOZAZVKTICZ-VXKWHMMOSA-N
MW588.08 g/mol
LogP8.67
Rot. Bonds12

About tert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate

tert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate (PubChem CID 144850557) has the molecular formula C30H38ClF4NO4 and a molecular weight of 588.08 g/mol. Its IUPAC name is tert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate
PubChem CID144850557
Molecular FormulaC30H38ClF4NO4
Molecular Weight588.08 g/mol
Exact Mass587.24
IUPAC Nametert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate
SMILESCC[C@@H](C[C@H](CC)N(C)Cc1cc(F)c(C(=O)OC(C)(C)C)cc1C1CC1)Oc1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C30H38ClF4NO4/c1-7-21(14-22(8-2)38-23-12-20(31)13-24(15-23)39-30(33,34)35)36(6)17-19-11-27(32)26(16-25(19)18-9-10-18)28(37)40-29(3,4)5/h11-13,15-16,18,21-22H,7-10,14,17H2,1-6H3/t21-,22-/m0/s1
InChIKeyBCWVOZAZVKTICZ-VXKWHMMOSA-N
XLogP8.67
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.08
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate (CID 144850557) is tert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate is CC[C@@H](C[C@H](CC)N(C)Cc1cc(F)c(C(=O)OC(C)(C)C)cc1C1CC1)Oc1cc(Cl)cc(OC(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate?
The InChIKey is BCWVOZAZVKTICZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H38ClF4NO4/c1-7-21(14-22(8-2)38-23-12-20(31)13-24(15-23)39-30(33,34)35)36(6)17-19-11-27(32)26(16-25(19)18-9-10-18)28(37)40-29(3,4)5/h11-13,15-16,18,21-22H,7-10,14,17H2,1-6H3/t21-,22-/m0/s1.
What are the key properties of tert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate?
tert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate has a molecular weight of 588.08 g/mol, XLogP of 8.67, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 144850557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).