tert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate

C28H35F3N4O4 — CID 42630296

IUPACtert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)nc2)CC1
InChIInChI=1S/C28H35F3N4O4/c1-27(2,3)39-26(37)35-14-10-21(11-15-35)33-25(36)19-4-9-24(32-18-19)38-23-12-16-34(17-13-23)22-7-5-20(6-8-22)28(29,30)31/h4-9,18,21,23H,10-17H2,1-3H3,(H,33,36)
InChIKeySNRGJWAPXDRLOC-UHFFFAOYSA-N
MW548.61 g/mol
LogP5.28
Rot. Bonds5

About tert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 42630296) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is tert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID42630296
Molecular FormulaC28H35F3N4O4
Molecular Weight548.61 g/mol
Exact Mass548.26
IUPAC Nametert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)nc2)CC1
InChIInChI=1S/C28H35F3N4O4/c1-27(2,3)39-26(37)35-14-10-21(11-15-35)33-25(36)19-4-9-24(32-18-19)38-23-12-16-34(17-13-23)22-7-5-20(6-8-22)28(29,30)31/h4-9,18,21,23H,10-17H2,1-3H3,(H,33,36)
InChIKeySNRGJWAPXDRLOC-UHFFFAOYSA-N
XLogP5.28
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate (CID 42630296) is tert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is SNRGJWAPXDRLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-27(2,3)39-26(37)35-14-10-21(11-15-35)33-25(36)19-4-9-24(32-18-19)38-23-12-16-34(17-13-23)22-7-5-20(6-8-22)28(29,30)31/h4-9,18,21,23H,10-17H2,1-3H3,(H,33,36).
What are the key properties of tert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 548.61 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 42630296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).