tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate

C36H37F3N4O4 — CID 66586978

IUPACtert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C36H37F3N4O4/c1-6-43(7-2)28-14-15-30(42-33(45)24-11-9-12-26(19-24)34(46)47-35(3,4)5)29(21-28)31-20-25(16-17-40-31)32(44)41-22-23-10-8-13-27(18-23)36(37,38)39/h8-21H,6-7,22H2,1-5H3,(H,41,44)(H,42,45)
InChIKeyYGVZMFZKVOPGMD-UHFFFAOYSA-N
MW646.71 g/mol
LogP7.75
Rot. Bonds10

About tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate

tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate (PubChem CID 66586978) has the molecular formula C36H37F3N4O4 and a molecular weight of 646.71 g/mol. Its IUPAC name is tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate
PubChem CID66586978
Molecular FormulaC36H37F3N4O4
Molecular Weight646.71 g/mol
Exact Mass646.28
IUPAC Nametert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C36H37F3N4O4/c1-6-43(7-2)28-14-15-30(42-33(45)24-11-9-12-26(19-24)34(46)47-35(3,4)5)29(21-28)31-20-25(16-17-40-31)32(44)41-22-23-10-8-13-27(18-23)36(37,38)39/h8-21H,6-7,22H2,1-5H3,(H,41,44)(H,42,45)
InChIKeyYGVZMFZKVOPGMD-UHFFFAOYSA-N
XLogP7.75
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate?
The IUPAC name of tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate (CID 66586978) is tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate is CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate?
The InChIKey is YGVZMFZKVOPGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N4O4/c1-6-43(7-2)28-14-15-30(42-33(45)24-11-9-12-26(19-24)34(46)47-35(3,4)5)29(21-28)31-20-25(16-17-40-31)32(44)41-22-23-10-8-13-27(18-23)36(37,38)39/h8-21H,6-7,22H2,1-5H3,(H,41,44)(H,42,45).
What are the key properties of tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate?
tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate has a molecular weight of 646.71 g/mol, XLogP of 7.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 66586978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).