(2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide

C20H28F2N2O2 — CID 46884102

IUPAC(2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC1(C)CCC(Oc2cc(F)c(CNC(=O)[C@@H]3CCCN3)cc2F)CC1
InChIInChI=1S/C20H28F2N2O2/c1-20(2)7-5-14(6-8-20)26-18-11-15(21)13(10-16(18)22)12-24-19(25)17-4-3-9-23-17/h10-11,14,17,23H,3-9,12H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyGBQTUUZWSMRGHG-KRWDZBQOSA-N
MW366.45 g/mol
LogP3.68
Rot. Bonds5

About (2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 46884102) has the molecular formula C20H28F2N2O2 and a molecular weight of 366.45 g/mol. Its IUPAC name is (2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID46884102
Molecular FormulaC20H28F2N2O2
Molecular Weight366.45 g/mol
Exact Mass366.21
IUPAC Name(2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC1(C)CCC(Oc2cc(F)c(CNC(=O)[C@@H]3CCCN3)cc2F)CC1
InChIInChI=1S/C20H28F2N2O2/c1-20(2)7-5-14(6-8-20)26-18-11-15(21)13(10-16(18)22)12-24-19(25)17-4-3-9-23-17/h10-11,14,17,23H,3-9,12H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyGBQTUUZWSMRGHG-KRWDZBQOSA-N
XLogP3.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide (CID 46884102) is (2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide is CC1(C)CCC(Oc2cc(F)c(CNC(=O)[C@@H]3CCCN3)cc2F)CC1.
What is the InChIKey of (2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GBQTUUZWSMRGHG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28F2N2O2/c1-20(2)7-5-14(6-8-20)26-18-11-15(21)13(10-16(18)22)12-24-19(25)17-4-3-9-23-17/h10-11,14,17,23H,3-9,12H2,1-2H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 366.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(4,4-dimethylcyclohexyl)oxy-2,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46884102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).