4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C21H21F2NO3 — CID 120674116

IUPAC4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21F2NO3/c22-17-9-5-13(6-10-17)19(14-7-11-18(23)12-8-14)24-20(25)15-1-3-16(4-2-15)21(26)27/h5-12,15-16,19H,1-4H2,(H,24,25)(H,26,27)
InChIKeyYUEKGRXRDRENQB-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.06
Rot. Bonds5

About 4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120674116) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120674116
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21F2NO3/c22-17-9-5-13(6-10-17)19(14-7-11-18(23)12-8-14)24-20(25)15-1-3-16(4-2-15)21(26)27/h5-12,15-16,19H,1-4H2,(H,24,25)(H,26,27)
InChIKeyYUEKGRXRDRENQB-UHFFFAOYSA-N
XLogP4.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclopropanecarbonyl)-N-[(4-fluorophenyl)-phenylmethyl]piperidine-4-carboxamide
CID 134035144
N-benzhydrylpiperidine-4-carboxamide
CID 119263888
methyl 2-(cyclopropanecarbonylamino)-2-(4-fluorophenyl)acetate
CID 130277314
4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673773
[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]carbamic acid
CID 67223877
3-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783147
1-(2,5-difluorophenyl)sulfonyl-N-[(4-fluorophenyl)-phenylmethyl]piperidine-4-carboxamide
CID 55583452
N-[1-(4-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 46763137
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
1-(2-amino-2-oxoethyl)-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]piperidine-4-carboxamide
CID 97152357
(2S,5R)-5-(aminomethyl)-N-[bis(4-fluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120789691
4-amino-N-[1-(4-fluorophenyl)-2-methylpropyl]cyclohexane-1-carboxamide
CID 60848343

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120674116) is 4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is YUEKGRXRDRENQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3/c22-17-9-5-13(6-10-17)19(14-7-11-18(23)12-8-14)24-20(25)15-1-3-16(4-2-15)21(26)27/h5-12,15-16,19H,1-4H2,(H,24,25)(H,26,27).
What are the key properties of 4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 373.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).