3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid

C20H23ClFN3O4 — CID 161218221

IUPAC3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid
SMILESCCC1=C(Cl)N=C(C(=O)N[C@@H]2CCN(c3cc(C(=O)O)ccc3F)C[C@@H]2OC)C1
InChIInChI=1S/C20H23ClFN3O4/c1-3-11-8-15(23-18(11)21)19(26)24-14-6-7-25(10-17(14)29-2)16-9-12(20(27)28)4-5-13(16)22/h4-5,9,14,17H,3,6-8,10H2,1-2H3,(H,24,26)(H,27,28)/t14-,17+/m1/s1
InChIKeyUXDTWMVEYOVJNC-PBHICJAKSA-N
MW423.87 g/mol
LogP2.94
Rot. Bonds6

About 3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid

3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid (PubChem CID 161218221) has the molecular formula C20H23ClFN3O4 and a molecular weight of 423.87 g/mol. Its IUPAC name is 3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid
PubChem CID161218221
Molecular FormulaC20H23ClFN3O4
Molecular Weight423.87 g/mol
Exact Mass423.14
IUPAC Name3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid
SMILESCCC1=C(Cl)N=C(C(=O)N[C@@H]2CCN(c3cc(C(=O)O)ccc3F)C[C@@H]2OC)C1
InChIInChI=1S/C20H23ClFN3O4/c1-3-11-8-15(23-18(11)21)19(26)24-14-6-7-25(10-17(14)29-2)16-9-12(20(27)28)4-5-13(16)22/h4-5,9,14,17H,3,6-8,10H2,1-2H3,(H,24,26)(H,27,28)/t14-,17+/m1/s1
InChIKeyUXDTWMVEYOVJNC-PBHICJAKSA-N
XLogP2.94
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid
CID 159354771
6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid
CID 158021050
5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide
CID 159472120
2-[(3S,4R)-4-[[4-ethyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 159973832
5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid
CID 140558121
3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 102965809
2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-6-methylpyridine-4-carboxylic acid
CID 140558113
3-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid
CID 140558160
2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 160569244
5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid
CID 140558099
5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid
CID 86762082
4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 102958681

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid (CID 161218221) is 3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid is CCC1=C(Cl)N=C(C(=O)N[C@@H]2CCN(c3cc(C(=O)O)ccc3F)C[C@@H]2OC)C1.
What is the InChIKey of 3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid?
The InChIKey is UXDTWMVEYOVJNC-PBHICJAKSA-N. The full InChI is InChI=1S/C20H23ClFN3O4/c1-3-11-8-15(23-18(11)21)19(26)24-14-6-7-25(10-17(14)29-2)16-9-12(20(27)28)4-5-13(16)22/h4-5,9,14,17H,3,6-8,10H2,1-2H3,(H,24,26)(H,27,28)/t14-,17+/m1/s1.
What are the key properties of 3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid?
3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid has a molecular weight of 423.87 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 161218221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).