tert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate

C27H29F3N4O2 — CID 66615916

IUPACtert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)nc3)cc2)CC1
InChIInChI=1S/C27H29F3N4O2/c1-26(2,3)36-25(35)34-14-12-20(13-15-34)18-4-6-19(7-5-18)21-8-11-24(32-16-21)33-22-9-10-23(31-17-22)27(28,29)30/h4-11,16-17,20H,12-15H2,1-3H3,(H,32,33)
InChIKeyKLMGLQXBSASLRT-UHFFFAOYSA-N
MW498.55 g/mol
LogP7.02
Rot. Bonds4

About tert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate (PubChem CID 66615916) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate
PubChem CID66615916
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Nametert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)nc3)cc2)CC1
InChIInChI=1S/C27H29F3N4O2/c1-26(2,3)36-25(35)34-14-12-20(13-15-34)18-4-6-19(7-5-18)21-8-11-24(32-16-21)33-22-9-10-23(31-17-22)27(28,29)30/h4-11,16-17,20H,12-15H2,1-3H3,(H,32,33)
InChIKeyKLMGLQXBSASLRT-UHFFFAOYSA-N
XLogP7.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate (CID 66615916) is tert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)nc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate?
The InChIKey is KLMGLQXBSASLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-26(2,3)36-25(35)34-14-12-20(13-15-34)18-4-6-19(7-5-18)21-8-11-24(32-16-21)33-22-9-10-23(31-17-22)27(28,29)30/h4-11,16-17,20H,12-15H2,1-3H3,(H,32,33).
What are the key properties of tert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate has a molecular weight of 498.55 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 66615916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).