1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine

C35H37F3N4O2 — CID 176932326

IUPAC1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine
SMILESCN1CCN([C@@H]2CCN(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3F)CC2(F)F)CC1
InChIInChI=1S/C35H37F3N4O2/c1-40-18-20-41(21-19-40)32-16-17-42(25-35(32,37)38)31-14-12-28(22-30(31)36)29-13-15-33(43-23-26-8-4-2-5-9-26)39-34(29)44-24-27-10-6-3-7-11-27/h2-15,22,32H,16-21,23-25H2,1H3/t32-/m1/s1
InChIKeyCCMAORTUGLCGFQ-JGCGQSQUSA-N
MW602.70 g/mol
LogP6.51
Rot. Bonds9

About 1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine

1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine (PubChem CID 176932326) has the molecular formula C35H37F3N4O2 and a molecular weight of 602.70 g/mol. Its IUPAC name is 1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine
PubChem CID176932326
Molecular FormulaC35H37F3N4O2
Molecular Weight602.70 g/mol
Exact Mass602.29
IUPAC Name1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine
SMILESCN1CCN([C@@H]2CCN(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3F)CC2(F)F)CC1
InChIInChI=1S/C35H37F3N4O2/c1-40-18-20-41(21-19-40)32-16-17-42(25-35(32,37)38)31-14-12-28(22-30(31)36)29-13-15-33(43-23-26-8-4-2-5-9-26)39-34(29)44-24-27-10-6-3-7-11-27/h2-15,22,32H,16-21,23-25H2,1H3/t32-/m1/s1
InChIKeyCCMAORTUGLCGFQ-JGCGQSQUSA-N
XLogP6.51
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperidin-4-yl]ethyl acetate
CID 168873319
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorobenzoic acid
CID 175422727
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
CID 166169038
tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
CID 168793474
4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile
CID 166168279
3-(4-bromophenyl)-2,6-bis(phenylmethoxy)pyridine
CID 163203487
1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-one
CID 170007907
3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine
CID 168874490
1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine
CID 171491745
1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-4-butylpiperazine
CID 175796163
tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 175911001

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine?
The IUPAC name of 1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine (CID 176932326) is 1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine?
The canonical SMILES for 1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine is CN1CCN([C@@H]2CCN(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3F)CC2(F)F)CC1.
What is the InChIKey of 1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine?
The InChIKey is CCMAORTUGLCGFQ-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H37F3N4O2/c1-40-18-20-41(21-19-40)32-16-17-42(25-35(32,37)38)31-14-12-28(22-30(31)36)29-13-15-33(43-23-26-8-4-2-5-9-26)39-34(29)44-24-27-10-6-3-7-11-27/h2-15,22,32H,16-21,23-25H2,1H3/t32-/m1/s1.
What are the key properties of 1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine?
1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine has a molecular weight of 602.70 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine is sourced from PubChem (CID 176932326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).