tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate

C27H31F3N6O2 — CID 119098905

IUPACtert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc2)c1
InChIInChI=1S/C27H31F3N6O2/c1-17-12-21(34-23(13-17)35-22-14-19(9-10-31-22)27(28,29)30)18-7-8-24(32-15-18)36-11-5-6-20(16-36)33-25(37)38-26(2,3)4/h7-10,12-15,20H,5-6,11,16H2,1-4H3,(H,33,37)(H,31,34,35)
InChIKeyROTOXHQWKRAEMV-UHFFFAOYSA-N
MW528.58 g/mol
LogP6.10
Rot. Bonds5

About tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 119098905) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate
PubChem CID119098905
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Nametert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc2)c1
InChIInChI=1S/C27H31F3N6O2/c1-17-12-21(34-23(13-17)35-22-14-19(9-10-31-22)27(28,29)30)18-7-8-24(32-15-18)36-11-5-6-20(16-36)33-25(37)38-26(2,3)4/h7-10,12-15,20H,5-6,11,16H2,1-4H3,(H,33,37)(H,31,34,35)
InChIKeyROTOXHQWKRAEMV-UHFFFAOYSA-N
XLogP6.10
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate (CID 119098905) is tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc2)c1.
What is the InChIKey of tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is ROTOXHQWKRAEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-17-12-21(34-23(13-17)35-22-14-19(9-10-31-22)27(28,29)30)18-7-8-24(32-15-18)36-11-5-6-20(16-36)33-25(37)38-26(2,3)4/h7-10,12-15,20H,5-6,11,16H2,1-4H3,(H,33,37)(H,31,34,35).
What are the key properties of tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 528.58 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 119098905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).