4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid

C20H27FN2O4 — CID 122024702

IUPAC4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC1(Cc2cccc(F)c2)CCOCC1
InChIInChI=1S/C20H27FN2O4/c21-16-3-1-2-14(12-16)13-20(8-10-27-11-9-20)23-19(26)22-17-6-4-15(5-7-17)18(24)25/h1-3,12,15,17H,4-11,13H2,(H,24,25)(H2,22,23,26)
InChIKeyVVCXOGIGGKPNAM-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.86
Rot. Bonds5

About 4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122024702) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is 4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122024702
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC1(Cc2cccc(F)c2)CCOCC1
InChIInChI=1S/C20H27FN2O4/c21-16-3-1-2-14(12-16)13-20(8-10-27-11-9-20)23-19(26)22-17-6-4-15(5-7-17)18(24)25/h1-3,12,15,17H,4-11,13H2,(H,24,25)(H2,22,23,26)
InChIKeyVVCXOGIGGKPNAM-UHFFFAOYSA-N
XLogP2.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 155957159
4-[[2-(3-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60808861
4-[[1-(3-fluorophenyl)cyclopropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023436
4-[[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023830
1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959
N-[4-(chloromethyl)oxan-4-yl]-2-(3-fluorophenyl)acetamide
CID 106300669
2-[(3-fluorophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63100231
4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119230001
4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024382
2-chloro-N-[1-[(3-fluorophenyl)methyl]cyclopropyl]acetamide
CID 166418624
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
N-(4-chlorocyclohexyl)-2-(3-fluorophenyl)acetamide
CID 114296854

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122024702) is 4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)NC1(Cc2cccc(F)c2)CCOCC1.
What is the InChIKey of 4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is VVCXOGIGGKPNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O4/c21-16-3-1-2-14(12-16)13-20(8-10-27-11-9-20)23-19(26)22-17-6-4-15(5-7-17)18(24)25/h1-3,12,15,17H,4-11,13H2,(H,24,25)(H2,22,23,26).
What are the key properties of 4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 378.44 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).