tert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate

C31H31F6N3O5 — CID 87855325

IUPACtert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate
SMILESCCc1cc(C)c(-c2cccc(C(=O)CC(=O)NN(C(=O)OC(C)(C)C)c3ccc(C(F)(F)F)c(OCC(F)(F)F)c3)c2)cn1
InChIInChI=1S/C31H31F6N3O5/c1-6-21-12-18(2)23(16-38-21)19-8-7-9-20(13-19)25(41)15-27(42)39-40(28(43)45-29(3,4)5)22-10-11-24(31(35,36)37)26(14-22)44-17-30(32,33)34/h7-14,16H,6,15,17H2,1-5H3,(H,39,42)
InChIKeyYHNZLTDYZNSWSJ-UHFFFAOYSA-N
MW639.59 g/mol
LogP7.63
Rot. Bonds8

About tert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 87855325) has the molecular formula C31H31F6N3O5 and a molecular weight of 639.59 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate
PubChem CID87855325
Molecular FormulaC31H31F6N3O5
Molecular Weight639.59 g/mol
Exact Mass639.22
IUPAC Nametert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate
SMILESCCc1cc(C)c(-c2cccc(C(=O)CC(=O)NN(C(=O)OC(C)(C)C)c3ccc(C(F)(F)F)c(OCC(F)(F)F)c3)c2)cn1
InChIInChI=1S/C31H31F6N3O5/c1-6-21-12-18(2)23(16-38-21)19-8-7-9-20(13-19)25(41)15-27(42)39-40(28(43)45-29(3,4)5)22-10-11-24(31(35,36)37)26(14-22)44-17-30(32,33)34/h7-14,16H,6,15,17H2,1-5H3,(H,39,42)
InChIKeyYHNZLTDYZNSWSJ-UHFFFAOYSA-N
XLogP7.63
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.59
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate (CID 87855325) is tert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate is CCc1cc(C)c(-c2cccc(C(=O)CC(=O)NN(C(=O)OC(C)(C)C)c3ccc(C(F)(F)F)c(OCC(F)(F)F)c3)c2)cn1.
What is the InChIKey of tert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is YHNZLTDYZNSWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N3O5/c1-6-21-12-18(2)23(16-38-21)19-8-7-9-20(13-19)25(41)15-27(42)39-40(28(43)45-29(3,4)5)22-10-11-24(31(35,36)37)26(14-22)44-17-30(32,33)34/h7-14,16H,6,15,17H2,1-5H3,(H,39,42).
What are the key properties of tert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 639.59 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[3-(6-ethyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-N-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 87855325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).