3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid

C15H19FN2O3 — CID 107452622

IUPAC3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
SMILESNC(=O)C1CCC(NCc2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C15H19FN2O3/c16-13-6-3-10(15(20)21)7-11(13)8-18-12-4-1-9(2-5-12)14(17)19/h3,6-7,9,12,18H,1-2,4-5,8H2,(H2,17,19)(H,20,21)
InChIKeyFBDPCXFLSHAMJV-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.66
Rot. Bonds5

About 3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid

3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid (PubChem CID 107452622) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
PubChem CID107452622
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
SMILESNC(=O)C1CCC(NCc2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C15H19FN2O3/c16-13-6-3-10(15(20)21)7-11(13)8-18-12-4-1-9(2-5-12)14(17)19/h3,6-7,9,12,18H,1-2,4-5,8H2,(H2,17,19)(H,20,21)
InChIKeyFBDPCXFLSHAMJV-UHFFFAOYSA-N
XLogP1.66
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid
CID 107453080
4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid
CID 107453364
4-[(2,4-dichlorophenyl)methylamino]cyclohexane-1-carboxamide
CID 43433251
4-[(2,3-difluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 55149645
4-[(2-chloro-3-fluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 112651890
4-fluoro-3-[(oxan-4-ylamino)methyl]benzamide
CID 43610147
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509624
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 107452900
4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid
CID 107453213
4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide
CID 61317470

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid (CID 107452622) is 3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid is NC(=O)C1CCC(NCc2cc(C(=O)O)ccc2F)CC1.
What is the InChIKey of 3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid?
The InChIKey is FBDPCXFLSHAMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c16-13-6-3-10(15(20)21)7-11(13)8-18-12-4-1-9(2-5-12)14(17)19/h3,6-7,9,12,18H,1-2,4-5,8H2,(H2,17,19)(H,20,21).
What are the key properties of 3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid?
3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).