(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate

C22H25FN2O2 — CID 176727794

IUPAC(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
SMILESC#Cc1c(F)ccc2cc(OC(=O)N(C)C[C@@H]3CCCN3)cc(C(C)C)c12
InChIInChI=1S/C22H25FN2O2/c1-5-18-20(23)9-8-15-11-17(12-19(14(2)3)21(15)18)27-22(26)25(4)13-16-7-6-10-24-16/h1,8-9,11-12,14,16,24H,6-7,10,13H2,2-4H3/t16-/m0/s1
InChIKeyFLFMKNBKEPSZDB-INIZCTEOSA-N
MW368.45 g/mol
LogP4.27
Rot. Bonds4

About (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate

(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate (PubChem CID 176727794) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Name(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
PubChem CID176727794
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
SMILESC#Cc1c(F)ccc2cc(OC(=O)N(C)C[C@@H]3CCCN3)cc(C(C)C)c12
InChIInChI=1S/C22H25FN2O2/c1-5-18-20(23)9-8-15-11-17(12-19(14(2)3)21(15)18)27-22(26)25(4)13-16-7-6-10-24-16/h1,8-9,11-12,14,16,24H,6-7,10,13H2,2-4H3/t16-/m0/s1
InChIKeyFLFMKNBKEPSZDB-INIZCTEOSA-N
XLogP4.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-(piperidin-2-ylmethyl)carbamate
CID 176727609
4-fluoro-3-methyl-N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106611187
2-fluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607793
methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate
CID 178101861
3,4,5-trifluoro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607828
2,4,6-trifluoro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607688
3-bromo-4-fluoro-N-methyl-N-(piperidin-2-ylmethyl)benzamide
CID 107956374
5-bromo-2-fluoro-N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106611177
3-chloro-4-fluoro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106609627
2,4,5-trifluoro-3-hydroxy-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607911
2-(4-methoxyphenyl)-N-methyl-N-(piperidin-2-ylmethyl)acetamide
CID 106627189
2-fluoro-4-methoxy-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106609970

Frequently Asked Questions

What is the IUPAC name of (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate (CID 176727794) is (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate is C#Cc1c(F)ccc2cc(OC(=O)N(C)C[C@@H]3CCCN3)cc(C(C)C)c12.
What is the InChIKey of (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is FLFMKNBKEPSZDB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-5-18-20(23)9-8-15-11-17(12-19(14(2)3)21(15)18)27-22(26)25(4)13-16-7-6-10-24-16/h1,8-9,11-12,14,16,24H,6-7,10,13H2,2-4H3/t16-/m0/s1.
What are the key properties of (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 368.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 176727794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).