[(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate

C22H25FN2O4 — CID 98766114

IUPAC[(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate
SMILESC[C@H](Oc1ccccc1)C(=O)N[C@H]1CCC[C@@H](OC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN2O4/c1-15(28-19-7-3-2-4-8-19)21(26)24-18-6-5-9-20(14-18)29-22(27)25-17-12-10-16(23)11-13-17/h2-4,7-8,10-13,15,18,20H,5-6,9,14H2,1H3,(H,24,26)(H,25,27)/t15-,18-,20+/m0/s1
InChIKeyJREUVBDKSNWWII-ZAAXVRCTSA-N
MW400.45 g/mol
LogP4.27
Rot. Bonds6

About [(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate

[(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate (PubChem CID 98766114) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is [(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate
PubChem CID98766114
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name[(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate
SMILESC[C@H](Oc1ccccc1)C(=O)N[C@H]1CCC[C@@H](OC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN2O4/c1-15(28-19-7-3-2-4-8-19)21(26)24-18-6-5-9-20(14-18)29-22(27)25-17-12-10-16(23)11-13-17/h2-4,7-8,10-13,15,18,20H,5-6,9,14H2,1H3,(H,24,26)(H,25,27)/t15-,18-,20+/m0/s1
InChIKeyJREUVBDKSNWWII-ZAAXVRCTSA-N
XLogP4.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]cyclohexyl] N-phenylcarbamate
CID 95985787
[3-[[2-(trifluoromethyl)benzoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate
CID 71794320
2-phenoxy-N-[3-(trifluoromethyl)cyclohexyl]propanamide
CID 86920505
N-cyclooctyl-2-(4-fluorophenoxy)propanamide
CID 42909316
(2R)-N-cycloheptyl-2-phenoxypropanamide
CID 669971
[(1S,3R)-3-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate
CID 139079563
[3-[(2,3-dimethoxyphenyl)carbamoylamino]cyclohexyl] N-phenylcarbamate
CID 71794297
N-(3-cyclopentyloxyphenyl)-2-phenoxypropanamide
CID 46579795
N-(2-methylpiperidin-4-yl)-2-phenoxypropanamide;hydrochloride
CID 120598370
N-cyclohexyl-2-[4-(4-fluorobenzoyl)phenoxy]propanamide
CID 4817669
N-(4-fluorophenyl)-2-[[(2R)-2-phenoxypropanoyl]amino]benzamide
CID 7312062
(2S)-N-cyclopentyl-2-(4-phenylphenoxy)propanamide
CID 7868566

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate?
The IUPAC name of [(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate (CID 98766114) is [(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate is C[C@H](Oc1ccccc1)C(=O)N[C@H]1CCC[C@@H](OC(=O)Nc2ccc(F)cc2)C1.
What is the InChIKey of [(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate?
The InChIKey is JREUVBDKSNWWII-ZAAXVRCTSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-15(28-19-7-3-2-4-8-19)21(26)24-18-6-5-9-20(14-18)29-22(27)25-17-12-10-16(23)11-13-17/h2-4,7-8,10-13,15,18,20H,5-6,9,14H2,1H3,(H,24,26)(H,25,27)/t15-,18-,20+/m0/s1.
What are the key properties of [(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate?
[(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate has a molecular weight of 400.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[(2S)-2-phenoxypropanoyl]amino]cyclohexyl] N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 98766114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).