tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate

C35H42F3N5O4 — CID 135133702

IUPACtert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C2CCOCC2)nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C35H42F3N5O4/c1-22-6-7-26(40-31(44)24-8-13-39-29(19-24)35(36,37)38)21-27(22)25-18-28(23-9-16-46-17-10-23)41-30(20-25)43-14-11-34(5,12-15-43)42-32(45)47-33(2,3)4/h6-8,13,18-21,23H,9-12,14-17H2,1-5H3,(H,40,44)(H,42,45)
InChIKeyPXXSMUPFTDZXSL-UHFFFAOYSA-N
MW653.75 g/mol
LogP7.50
Rot. Bonds6

About tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 135133702) has the molecular formula C35H42F3N5O4 and a molecular weight of 653.75 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID135133702
Molecular FormulaC35H42F3N5O4
Molecular Weight653.75 g/mol
Exact Mass653.32
IUPAC Nametert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C2CCOCC2)nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C35H42F3N5O4/c1-22-6-7-26(40-31(44)24-8-13-39-29(19-24)35(36,37)38)21-27(22)25-18-28(23-9-16-46-17-10-23)41-30(20-25)43-14-11-34(5,12-15-43)42-32(45)47-33(2,3)4/h6-8,13,18-21,23H,9-12,14-17H2,1-5H3,(H,40,44)(H,42,45)
InChIKeyPXXSMUPFTDZXSL-UHFFFAOYSA-N
XLogP7.50
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate (CID 135133702) is tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C2CCOCC2)nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is PXXSMUPFTDZXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N5O4/c1-22-6-7-26(40-31(44)24-8-13-39-29(19-24)35(36,37)38)21-27(22)25-18-28(23-9-16-46-17-10-23)41-30(20-25)43-14-11-34(5,12-15-43)42-32(45)47-33(2,3)4/h6-8,13,18-21,23H,9-12,14-17H2,1-5H3,(H,40,44)(H,42,45).
What are the key properties of tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 653.75 g/mol, XLogP of 7.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 135133702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).