(3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid

C17H19FN4O4 — CID 118167851

IUPAC(3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid
SMILESCn1cnc(-c2ccc(O[C@@H]3CCN(C(=O)O)C[C@@H]3F)c(C(N)=O)c2)c1
InChIInChI=1S/C17H19FN4O4/c1-21-8-13(20-9-21)10-2-3-14(11(6-10)16(19)23)26-15-4-5-22(17(24)25)7-12(15)18/h2-3,6,8-9,12,15H,4-5,7H2,1H3,(H2,19,23)(H,24,25)/t12-,15+/m0/s1
InChIKeyOTCBXSCJFLRZJT-SWLSCSKDSA-N
MW362.36 g/mol
LogP1.66
Rot. Bonds4

About (3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid

(3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 118167851) has the molecular formula C17H19FN4O4 and a molecular weight of 362.36 g/mol. Its IUPAC name is (3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid
PubChem CID118167851
Molecular FormulaC17H19FN4O4
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name(3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid
SMILESCn1cnc(-c2ccc(O[C@@H]3CCN(C(=O)O)C[C@@H]3F)c(C(N)=O)c2)c1
InChIInChI=1S/C17H19FN4O4/c1-21-8-13(20-9-21)10-2-3-14(11(6-10)16(19)23)26-15-4-5-22(17(24)25)7-12(15)18/h2-3,6,8-9,12,15H,4-5,7H2,1H3,(H2,19,23)(H,24,25)/t12-,15+/m0/s1
InChIKeyOTCBXSCJFLRZJT-SWLSCSKDSA-N
XLogP1.66
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-methylimidazol-4-yl)-2-piperidin-4-yloxybenzamide
CID 118167791
(3S,4R)-4-[[3-carbamoyl-5-(1-methyltriazol-4-yl)-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylic acid
CID 118167688
2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)pyridine-3-carboxamide
CID 118189709
(3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid
CID 118665612
2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(3H-pyrrol-5-yl)pyridine-3-carboxamide
CID 160901595
(3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 71226914
2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide
CID 157312763
2-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-5-[2-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-3-carboxamide
CID 160996950
N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 129256486
(3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid
CID 170164257
5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 156701340
N-[4-[3-cyano-4-[3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]formamide
CID 129270870

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid (CID 118167851) is (3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid is Cn1cnc(-c2ccc(O[C@@H]3CCN(C(=O)O)C[C@@H]3F)c(C(N)=O)c2)c1.
What is the InChIKey of (3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is OTCBXSCJFLRZJT-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H19FN4O4/c1-21-8-13(20-9-21)10-2-3-14(11(6-10)16(19)23)26-15-4-5-22(17(24)25)7-12(15)18/h2-3,6,8-9,12,15H,4-5,7H2,1H3,(H2,19,23)(H,24,25)/t12-,15+/m0/s1.
What are the key properties of (3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid?
(3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 362.36 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 118167851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).