4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid

C18H20F4N2O3 — CID 137422431

IUPAC4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C18H20F4N2O3/c19-17(6-8-23(9-7-17)16(26)27)11-24(15(25)18(20,21)22)14-10-13(14)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,26,27)/t13-,14+/m0/s1
InChIKeyJAKYGAKWSDTCEE-UONOGXRCSA-N
MW388.36 g/mol
LogP3.42
Rot. Bonds4

About 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid

4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid (PubChem CID 137422431) has the molecular formula C18H20F4N2O3 and a molecular weight of 388.36 g/mol. Its IUPAC name is 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
PubChem CID137422431
Molecular FormulaC18H20F4N2O3
Molecular Weight388.36 g/mol
Exact Mass388.14
IUPAC Name4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C18H20F4N2O3/c19-17(6-8-23(9-7-17)16(26)27)11-24(15(25)18(20,21)22)14-10-13(14)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,26,27)/t13-,14+/m0/s1
InChIKeyJAKYGAKWSDTCEE-UONOGXRCSA-N
XLogP3.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid (CID 137422431) is 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(F)(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is JAKYGAKWSDTCEE-UONOGXRCSA-N. The full InChI is InChI=1S/C18H20F4N2O3/c19-17(6-8-23(9-7-17)16(26)27)11-24(15(25)18(20,21)22)14-10-13(14)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,26,27)/t13-,14+/m0/s1.
What are the key properties of 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid?
4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 388.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137422431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).