4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid

C17H22F2N2O3 — CID 146143091

IUPAC4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccc(C(F)F)cc1)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H22F2N2O3/c18-15(19)13-5-1-11(2-6-13)9-20-17(24)21-10-12-3-7-14(8-4-12)16(22)23/h1-2,5-6,12,14-15H,3-4,7-10H2,(H,22,23)(H2,20,21,24)
InChIKeyPYTRYGJRXBVTFI-UHFFFAOYSA-N
MW340.37 g/mol
LogP3.31
Rot. Bonds6

About 4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 146143091) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is 4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID146143091
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Name4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccc(C(F)F)cc1)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H22F2N2O3/c18-15(19)13-5-1-11(2-6-13)9-20-17(24)21-10-12-3-7-14(8-4-12)16(22)23/h1-2,5-6,12,14-15H,3-4,7-10H2,(H,22,23)(H2,20,21,24)
InChIKeyPYTRYGJRXBVTFI-UHFFFAOYSA-N
XLogP3.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid
CID 104964098
4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 25003957
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
4-[(furan-2-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525527
4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529294
4-[(4-propan-2-ylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672608
4-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 121327680
4-[(2-ethylbutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 104963976
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
1-[(4-fluorophenyl)methyl]-3-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835587
3-[(4-propan-2-ylphenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550612
4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532389

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 146143091) is 4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid is O=C(NCc1ccc(C(F)F)cc1)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PYTRYGJRXBVTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c18-15(19)13-5-1-11(2-6-13)9-20-17(24)21-10-12-3-7-14(8-4-12)16(22)23/h1-2,5-6,12,14-15H,3-4,7-10H2,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 340.37 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146143091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).