trans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

C20H27FN2O2 — CID 95271735

IUPACtrans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccccc1F)[C@H]1CCCC[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C20H27FN2O2/c21-18-10-4-1-7-15(18)11-12-22-19(24)16-8-2-3-9-17(16)20(25)23-13-5-6-14-23/h1,4,7,10,16-17H,2-3,5-6,8-9,11-14H2,(H,22,24)/t16-,17-/m0/s1
InChIKeyLPOUSODNDSTUSL-IRXDYDNUSA-N
MW346.45 g/mol
LogP2.91
Rot. Bonds5

About trans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

trans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (PubChem CID 95271735) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is trans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
PubChem CID95271735
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Nametrans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccccc1F)[C@H]1CCCC[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C20H27FN2O2/c21-18-10-4-1-7-15(18)11-12-22-19(24)16-8-2-3-9-17(16)20(25)23-13-5-6-14-23/h1,4,7,10,16-17H,2-3,5-6,8-9,11-14H2,(H,22,24)/t16-,17-/m0/s1
InChIKeyLPOUSODNDSTUSL-IRXDYDNUSA-N
XLogP2.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131828
N-[2-(2-fluorophenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145613
1-(cyclopropanecarbonyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 39713860
N-[2-(2-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 78792132
cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 95298659
2-[2-(2-fluorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974497
1-acetyl-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 9268566
2-(4-ethylpiperazine-1-carbonyl)-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 109134337
N-[(2-fluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131815
N-[2-(2-fluorophenyl)ethyl]-4-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109149065
3,4-bis[2-(2-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961274
1-(cyclobutanecarbonyl)-N-[3-(2-fluorophenyl)propyl]piperidine-4-carboxamide
CID 72922541

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (CID 95271735) is trans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is O=C(NCCc1ccccc1F)[C@H]1CCCC[C@@H]1C(=O)N1CCCC1.
What is the InChIKey of trans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is LPOUSODNDSTUSL-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H27FN2O2/c21-18-10-4-1-7-15(18)11-12-22-19(24)16-8-2-3-9-17(16)20(25)23-13-5-6-14-23/h1,4,7,10,16-17H,2-3,5-6,8-9,11-14H2,(H,22,24)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
trans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 95271735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).