tert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate

C31H27F6N3O2 — CID 87915022

IUPACtert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1N(C(=O)OC(C)(C)C)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C31H27F6N3O2/c1-18-26(16-14-24(38-18)20-6-10-22(11-7-20)30(32,33)34)40(28(41)42-29(3,4)5)27-17-15-25(39-19(27)2)21-8-12-23(13-9-21)31(35,36)37/h6-17H,1-5H3
InChIKeyUBVUOCNRFLKMST-UHFFFAOYSA-N
MW587.56 g/mol
LogP9.54
Rot. Bonds4

About tert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate

tert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate (PubChem CID 87915022) has the molecular formula C31H27F6N3O2 and a molecular weight of 587.56 g/mol. Its IUPAC name is tert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate
PubChem CID87915022
Molecular FormulaC31H27F6N3O2
Molecular Weight587.56 g/mol
Exact Mass587.20
IUPAC Nametert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1N(C(=O)OC(C)(C)C)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C31H27F6N3O2/c1-18-26(16-14-24(38-18)20-6-10-22(11-7-20)30(32,33)34)40(28(41)42-29(3,4)5)27-17-15-25(39-19(27)2)21-8-12-23(13-9-21)31(35,36)37/h6-17H,1-5H3
InChIKeyUBVUOCNRFLKMST-UHFFFAOYSA-N
XLogP9.54
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate (CID 87915022) is tert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate is Cc1nc(-c2ccc(C(F)(F)F)cc2)ccc1N(C(=O)OC(C)(C)C)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C.
What is the InChIKey of tert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate?
The InChIKey is UBVUOCNRFLKMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N3O2/c1-18-26(16-14-24(38-18)20-6-10-22(11-7-20)30(32,33)34)40(28(41)42-29(3,4)5)27-17-15-25(39-19(27)2)21-8-12-23(13-9-21)31(35,36)37/h6-17H,1-5H3.
What are the key properties of tert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate?
tert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate has a molecular weight of 587.56 g/mol, XLogP of 9.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 87915022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).