2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride

C20H23ClFN3O3 — CID 120945848

IUPAC2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride
SMILESCc1cccc(C(=O)NCC2CNCC2O)c1NC(=O)c1ccccc1F.Cl
InChIInChI=1S/C20H22FN3O3.ClH/c1-12-5-4-7-15(19(26)23-10-13-9-22-11-17(13)25)18(12)24-20(27)14-6-2-3-8-16(14)21;/h2-8,13,17,22,25H,9-11H2,1H3,(H,23,26)(H,24,27);1H
InChIKeyITFDCPAUIBDOBO-UHFFFAOYSA-N
MW407.87 g/mol
LogP2.12
Rot. Bonds5

About 2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride

2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride (PubChem CID 120945848) has the molecular formula C20H23ClFN3O3 and a molecular weight of 407.87 g/mol. Its IUPAC name is 2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride
PubChem CID120945848
Molecular FormulaC20H23ClFN3O3
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Name2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride
SMILESCc1cccc(C(=O)NCC2CNCC2O)c1NC(=O)c1ccccc1F.Cl
InChIInChI=1S/C20H22FN3O3.ClH/c1-12-5-4-7-15(19(26)23-10-13-9-22-11-17(13)25)18(12)24-20(27)14-6-2-3-8-16(14)21;/h2-8,13,17,22,25H,9-11H2,1H3,(H,23,26)(H,24,27);1H
InChIKeyITFDCPAUIBDOBO-UHFFFAOYSA-N
XLogP2.12
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-hydroxypyrrolidin-3-yl)methylcarbamoyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride
CID 120945860
3-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylbenzamide
CID 120944964
2-[(2-fluorobenzoyl)amino]-3-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119538084
N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 4097270
2-fluoro-N-(2-fluoro-6-methylphenyl)benzamide
CID 115909344
2-[(2-fluorobenzoyl)amino]-3-methyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119429147
2-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylbenzamide
CID 120944490
5-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylbenzamide;hydrochloride
CID 120946846
N-(3-anilinopropyl)-2-[(2-fluorobenzoyl)amino]-3-methylbenzamide
CID 86905072
2-bromo-6-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120944140
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 120943463
4-chloro-2-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 120945409

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride?
The IUPAC name of 2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride (CID 120945848) is 2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride.
What is the SMILES notation for 2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride?
The canonical SMILES for 2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride is Cc1cccc(C(=O)NCC2CNCC2O)c1NC(=O)c1ccccc1F.Cl.
What is the InChIKey of 2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride?
The InChIKey is ITFDCPAUIBDOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3.ClH/c1-12-5-4-7-15(19(26)23-10-13-9-22-11-17(13)25)18(12)24-20(27)14-6-2-3-8-16(14)21;/h2-8,13,17,22,25H,9-11H2,1H3,(H,23,26)(H,24,27);1H.
What are the key properties of 2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride?
2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride has a molecular weight of 407.87 g/mol, XLogP of 2.12, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride is sourced from PubChem (CID 120945848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).