4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol

C43H38F5N3O3 — CID 177016012

IUPAC4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
SMILESOC1(c2ccc3ncc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3c2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1CC(F)F
InChIInChI=1S/C43H38F5N3O3/c44-39(45)23-36-26-51(25-29-11-13-34(14-12-29)43(46,47)48)20-19-42(36,52)35-15-17-38-32(22-35)21-33(24-49-38)37-16-18-40(53-27-30-7-3-1-4-8-30)50-41(37)54-28-31-9-5-2-6-10-31/h1-18,21-22,24,36,39,52H,19-20,23,25-28H2
InChIKeyKRRJPBXSCFIDJD-UHFFFAOYSA-N
MW739.79 g/mol
LogP9.84
Rot. Bonds12

About 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol

4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol (PubChem CID 177016012) has the molecular formula C43H38F5N3O3 and a molecular weight of 739.79 g/mol. Its IUPAC name is 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
PubChem CID177016012
Molecular FormulaC43H38F5N3O3
Molecular Weight739.79 g/mol
Exact Mass739.28
IUPAC Name4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
SMILESOC1(c2ccc3ncc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3c2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1CC(F)F
InChIInChI=1S/C43H38F5N3O3/c44-39(45)23-36-26-51(25-29-11-13-34(14-12-29)43(46,47)48)20-19-42(36,52)35-15-17-38-32(22-35)21-33(24-49-38)37-16-18-40(53-27-30-7-3-1-4-8-30)50-41(37)54-28-31-9-5-2-6-10-31/h1-18,21-22,24,36,39,52H,19-20,23,25-28H2
InChIKeyKRRJPBXSCFIDJD-UHFFFAOYSA-N
XLogP9.84
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.79
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-ethyl-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 177016342
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
CID 177016404
3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016029
3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017213
1-benzyl-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)piperidin-4-ol
CID 141444113
(3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016682
[8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methanol
CID 172630476
4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorobenzoic acid
CID 175422727
1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol
CID 66886343
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
[(2R)-4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]morpholin-2-yl]methanol
CID 176885958
3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016268

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The IUPAC name of 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol (CID 177016012) is 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol is OC1(c2ccc3ncc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3c2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1CC(F)F.
What is the InChIKey of 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The InChIKey is KRRJPBXSCFIDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F5N3O3/c44-39(45)23-36-26-51(25-29-11-13-34(14-12-29)43(46,47)48)20-19-42(36,52)35-15-17-38-32(22-35)21-33(24-49-38)37-16-18-40(53-27-30-7-3-1-4-8-30)50-41(37)54-28-31-9-5-2-6-10-31/h1-18,21-22,24,36,39,52H,19-20,23,25-28H2.
What are the key properties of 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol has a molecular weight of 739.79 g/mol, XLogP of 9.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]quinolin-6-yl]-3-(2,2-difluoroethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 177016012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).