lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

About lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 174701180) has the molecular formula C30H35F3LiN5O4 and a molecular weight of 593.58 g/mol. Its IUPAC name is lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name	lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID	174701180
Molecular Formula	C30H35F3LiN5O4
Molecular Weight	593.58 g/mol
Exact Mass	593.28
IUPAC Name	lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILES	CC(=O)O.CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4[c-]cccn4)n3)cc2)CC1.[Li+]
InChI	InChI=1S/C28H31F3N5O2.C2H4O2.Li/c1-27(2,3)38-26(37)36-16-13-20(14-17-36)19-7-9-22(10-8-19)34-25-33-18-23(28(29,30)31)24(35-25)12-11-21-6-4-5-15-32-21;1-2(3)4;/h4-5,7-10,15,18,20H,11-14,16-17H2,1-3H3,(H,33,34,35);1H3,(H,3,4);/q-1;;+1
InChIKey	LKTKOCAGOYVEOL-UHFFFAOYSA-N
XLogP	3.43
TPSA	117.54 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The IUPAC name of lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 174701180) is lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The canonical SMILES for lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is CC(=O)O.CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4[c-]cccn4)n3)cc2)CC1.[Li+].

What is the InChIKey of lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The InChIKey is LKTKOCAGOYVEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N5O2.C2H4O2.Li/c1-27(2,3)38-26(37)36-16-13-20(14-17-36)19-7-9-22(10-8-19)34-25-33-18-23(28(29,30)31)24(35-25)12-11-21-6-4-5-15-32-21;1-2(3)4;/h4-5,7-10,15,18,20H,11-14,16-17H2,1-3H3,(H,33,34,35);1H3,(H,3,4);/q-1;;+1.

What are the key properties of lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 593.58 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 174701180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).