[3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane

C29H38F4N2O4 — CID 143024381

IUPAC[3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane
SMILESCC.COc1ccc(F)cc1C(C)CC(O)(C/C(N)=C/c1cccc(C(=O)N2CCC(O)CC2)c1)C(F)(F)F
InChIInChI=1S/C27H32F4N2O4.C2H6/c1-17(23-14-20(28)6-7-24(23)37-2)15-26(36,27(29,30)31)16-21(32)13-18-4-3-5-19(12-18)25(35)33-10-8-22(34)9-11-33;1-2/h3-7,12-14,17,22,34,36H,8-11,15-16,32H2,1-2H3;1-2H3/b21-13-;
InChIKeyFDRQDPXXVWRYOM-GNWMQEPYSA-N
MW554.63 g/mol
LogP5.63
Rot. Bonds8

About [3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane

[3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane (PubChem CID 143024381) has the molecular formula C29H38F4N2O4 and a molecular weight of 554.63 g/mol. Its IUPAC name is [3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane.

Molecular Properties

Compound Name[3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane
PubChem CID143024381
Molecular FormulaC29H38F4N2O4
Molecular Weight554.63 g/mol
Exact Mass554.28
IUPAC Name[3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane
SMILESCC.COc1ccc(F)cc1C(C)CC(O)(C/C(N)=C/c1cccc(C(=O)N2CCC(O)CC2)c1)C(F)(F)F
InChIInChI=1S/C27H32F4N2O4.C2H6/c1-17(23-14-20(28)6-7-24(23)37-2)15-26(36,27(29,30)31)16-21(32)13-18-4-3-5-19(12-18)25(35)33-10-8-22(34)9-11-33;1-2/h3-7,12-14,17,22,34,36H,8-11,15-16,32H2,1-2H3;1-2H3/b21-13-;
InChIKeyFDRQDPXXVWRYOM-GNWMQEPYSA-N
XLogP5.63
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5-fluoro-2-methoxyphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 82481714
2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane
CID 142813218
ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol
CID 142813230
(3-ethyl-4-methoxyphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 82486019
(4-hydroxypiperidin-1-yl)-(4-methoxy-3-methylphenyl)methanone
CID 82480569
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol
CID 142813231
(3-ethoxy-4-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261492
N-(2,6-difluorophenyl)-1-(3,4-dimethoxybenzoyl)piperidine-4-carboxamide
CID 1005497
[4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 46956925
(3-fluorophenyl)-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802324
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane?
The IUPAC name of [3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane (CID 143024381) is [3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane.
What is the SMILES notation for [3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane?
The canonical SMILES for [3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane is CC.COc1ccc(F)cc1C(C)CC(O)(C/C(N)=C/c1cccc(C(=O)N2CCC(O)CC2)c1)C(F)(F)F.
What is the InChIKey of [3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane?
The InChIKey is FDRQDPXXVWRYOM-GNWMQEPYSA-N. The full InChI is InChI=1S/C27H32F4N2O4.C2H6/c1-17(23-14-20(28)6-7-24(23)37-2)15-26(36,27(29,30)31)16-21(32)13-18-4-3-5-19(12-18)25(35)33-10-8-22(34)9-11-33;1-2/h3-7,12-14,17,22,34,36H,8-11,15-16,32H2,1-2H3;1-2H3/b21-13-;.
What are the key properties of [3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane?
[3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane has a molecular weight of 554.63 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane is sourced from PubChem (CID 143024381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).