2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane

C22H32F2NO3P — CID 143379483

IUPAC2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane
SMILESCC(c1ccc(C(=O)N(C2CCC(CC(=O)O)CC2)C2CC2)cc1)C(F)P.CF
InChIInChI=1S/C21H29FNO3P.CH3F/c1-13(20(22)27)15-4-6-16(7-5-15)21(26)23(18-10-11-18)17-8-2-14(3-9-17)12-19(24)25;1-2/h4-7,13-14,17-18,20H,2-3,8-12,27H2,1H3,(H,24,25);1H3
InChIKeyZAKWCFHYOIAAIJ-UHFFFAOYSA-N
MW427.47 g/mol
LogP5.18
Rot. Bonds7

About 2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane

2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane (PubChem CID 143379483) has the molecular formula C22H32F2NO3P and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane.

Molecular Properties

Compound Name2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane
PubChem CID143379483
Molecular FormulaC22H32F2NO3P
Molecular Weight427.47 g/mol
Exact Mass427.21
IUPAC Name2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane
SMILESCC(c1ccc(C(=O)N(C2CCC(CC(=O)O)CC2)C2CC2)cc1)C(F)P.CF
InChIInChI=1S/C21H29FNO3P.CH3F/c1-13(20(22)27)15-4-6-16(7-5-15)21(26)23(18-10-11-18)17-8-2-14(3-9-17)12-19(24)25;1-2/h4-7,13-14,17-18,20H,2-3,8-12,27H2,1H3,(H,24,25);1H3
InChIKeyZAKWCFHYOIAAIJ-UHFFFAOYSA-N
XLogP5.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[4-[cyclopropyl(methyl)amino]cyclohexyl]acetic acid
CID 83835069
2-[4-[ethyl(methyl)amino]cyclohexyl]acetic acid
CID 83618301
4-amino-N-cyclopropyl-N-(4-ethylcyclohexyl)benzamide
CID 119733265
N-cyclopropyl-N-(4-phenylcyclohexyl)-4-(1,1,1-trifluoropropan-2-yl)benzamide
CID 143379429
N-cyclopropyl-4-fluoro-N-[4-(2-hydroxyethyl)cyclohexyl]benzamide
CID 24966475
N-cyclopropyl-4-(2,2-difluoro-1-sulfanylpropyl)-N-(4-fluorocyclohexyl)benzamide
CID 143594852
N-cyclopropyl-N-(4-oxocyclohexyl)-4-propan-2-yloxybenzamide
CID 90370061
N-(3-acetyl-4-nitrosocyclohex-3-en-1-yl)-N-cyclopropyl-4-propan-2-ylbenzamide
CID 90378166
2-[3-(4-propan-2-ylphenyl)cyclopentyl]acetic acid
CID 82295362
N,N-dicyclohexyl-4-fluorobenzamide
CID 784952
2-[4-[methyl(4-methylpentanoyl)amino]cyclohexyl]acetic acid
CID 116817200
N-cyclopropyl-2-fluoro-N-[4-(2-hydroxyethyl)cyclohexyl]-4-propan-2-ylbenzamide
CID 24967560

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane?
The IUPAC name of 2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane (CID 143379483) is 2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane.
What is the SMILES notation for 2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane?
The canonical SMILES for 2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane is CC(c1ccc(C(=O)N(C2CCC(CC(=O)O)CC2)C2CC2)cc1)C(F)P.CF.
What is the InChIKey of 2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane?
The InChIKey is ZAKWCFHYOIAAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FNO3P.CH3F/c1-13(20(22)27)15-4-6-16(7-5-15)21(26)23(18-10-11-18)17-8-2-14(3-9-17)12-19(24)25;1-2/h4-7,13-14,17-18,20H,2-3,8-12,27H2,1H3,(H,24,25);1H3.
What are the key properties of 2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane?
2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane has a molecular weight of 427.47 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropyl-[4-(1-fluoro-1-phosphanylpropan-2-yl)benzoyl]amino]cyclohexyl]acetic acid;fluoromethane is sourced from PubChem (CID 143379483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).