4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid

C21H23FN2O5 — CID 170507862

IUPAC4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid
SMILESCN(C)[C@@H]1CN(C(=O)c2cc(F)cc(-c3ccc(C(=O)O)cc3O)c2)CC[C@@H]1O
InChIInChI=1S/C21H23FN2O5/c1-23(2)17-11-24(6-5-18(17)25)20(27)14-7-13(8-15(22)9-14)16-4-3-12(21(28)29)10-19(16)26/h3-4,7-10,17-18,25-26H,5-6,11H2,1-2H3,(H,28,29)/t17-,18+/m1/s1
InChIKeyVTPXEABLZBTUPD-MSOLQXFVSA-N
MW402.42 g/mol
LogP2.03
Rot. Bonds4

About 4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid

4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid (PubChem CID 170507862) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid
PubChem CID170507862
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid
SMILESCN(C)[C@@H]1CN(C(=O)c2cc(F)cc(-c3ccc(C(=O)O)cc3O)c2)CC[C@@H]1O
InChIInChI=1S/C21H23FN2O5/c1-23(2)17-11-24(6-5-18(17)25)20(27)14-7-13(8-15(22)9-14)16-4-3-12(21(28)29)10-19(16)26/h3-4,7-10,17-18,25-26H,5-6,11H2,1-2H3,(H,28,29)/t17-,18+/m1/s1
InChIKeyVTPXEABLZBTUPD-MSOLQXFVSA-N
XLogP2.03
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid with MolForge

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Related Compounds

4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 91774461
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110107956
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(3,5-difluorophenyl)methanone
CID 114960673
(3-fluoro-5-methylphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901004
[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 55159465
[3-(dimethylamino)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 79881812
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 110107932
(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
CID 114683510
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 56900540
[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone
CID 156608777

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid?
The IUPAC name of 4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid (CID 170507862) is 4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid is CN(C)[C@@H]1CN(C(=O)c2cc(F)cc(-c3ccc(C(=O)O)cc3O)c2)CC[C@@H]1O.
What is the InChIKey of 4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid?
The InChIKey is VTPXEABLZBTUPD-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-23(2)17-11-24(6-5-18(17)25)20(27)14-7-13(8-15(22)9-14)16-4-3-12(21(28)29)10-19(16)26/h3-4,7-10,17-18,25-26H,5-6,11H2,1-2H3,(H,28,29)/t17-,18+/m1/s1.
What are the key properties of 4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid?
4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid has a molecular weight of 402.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R,4S)-3-(dimethylamino)-4-hydroxypiperidine-1-carbonyl]-5-fluorophenyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 170507862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).