tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate

C35H35F3N2O4 — CID 166169038

IUPACtert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)C(F)(F)C1
InChIInChI=1S/C35H35F3N2O4/c1-34(2,3)44-33(41)40-19-18-29(35(37,38)23-40)28-15-14-26(20-30(28)36)27-16-17-31(42-21-24-10-6-4-7-11-24)39-32(27)43-22-25-12-8-5-9-13-25/h4-17,20,29H,18-19,21-23H2,1-3H3
InChIKeyHAUBBVCNASGIID-UHFFFAOYSA-N
MW604.67 g/mol
LogP8.41
Rot. Bonds8

About tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 166169038) has the molecular formula C35H35F3N2O4 and a molecular weight of 604.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID166169038
Molecular FormulaC35H35F3N2O4
Molecular Weight604.67 g/mol
Exact Mass604.25
IUPAC Nametert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)C(F)(F)C1
InChIInChI=1S/C35H35F3N2O4/c1-34(2,3)44-33(41)40-19-18-29(35(37,38)23-40)28-15-14-26(20-30(28)36)27-16-17-31(42-21-24-10-6-4-7-11-24)39-32(27)43-22-25-12-8-5-9-13-25/h4-17,20,29H,18-19,21-23H2,1-3H3
InChIKeyHAUBBVCNASGIID-UHFFFAOYSA-N
XLogP8.41
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 175911001
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767
4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorobenzoic acid
CID 175422727
tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889
tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
CID 177361987
1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperidin-4-yl]ethyl acetate
CID 168873319
tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate
CID 170185726
tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
CID 168793474
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate
CID 167478711

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate (CID 166169038) is tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)C(F)(F)C1.
What is the InChIKey of tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is HAUBBVCNASGIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N2O4/c1-34(2,3)44-33(41)40-19-18-29(35(37,38)23-40)28-15-14-26(20-30(28)36)27-16-17-31(42-21-24-10-6-4-7-11-24)39-32(27)43-22-25-12-8-5-9-13-25/h4-17,20,29H,18-19,21-23H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 604.67 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 166169038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).