cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

C20H27FN2O2 — CID 95298659

IUPACcis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1cccc(F)c1)[C@H]1CCCC[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C20H27FN2O2/c21-16-7-5-6-15(14-16)10-11-22-19(24)17-8-1-2-9-18(17)20(25)23-12-3-4-13-23/h5-7,14,17-18H,1-4,8-13H2,(H,22,24)/t17-,18+/m0/s1
InChIKeyLTEPHAFICTXRJA-ZWKOTPCHSA-N
MW346.45 g/mol
LogP2.91
Rot. Bonds5

About cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (PubChem CID 95298659) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
PubChem CID95298659
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Namecis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1cccc(F)c1)[C@H]1CCCC[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C20H27FN2O2/c21-16-7-5-6-15(14-16)10-11-22-19(24)17-8-1-2-9-18(17)20(25)23-12-3-4-13-23/h5-7,14,17-18H,1-4,8-13H2,(H,22,24)/t17-,18+/m0/s1
InChIKeyLTEPHAFICTXRJA-ZWKOTPCHSA-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

trans-(1S,2S)-N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 95271735
3,4-bis[2-(3-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961367
N-[2-(3-chlorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131872
N-[2-(3-fluorophenyl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32796393
N-(2-phenylethyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132207
N-[2-(3-fluorophenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110882655
N-[2-(3-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 43566290
N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157335
cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 898467
(2S,4S)-N-[2-(3-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120618703
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
1-cyclohexyl-3-[2-(3-fluorophenyl)ethyl]-1-methylurea
CID 108901132

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (CID 95298659) is cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is O=C(NCCc1cccc(F)c1)[C@H]1CCCC[C@H]1C(=O)N1CCCC1.
What is the InChIKey of cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is LTEPHAFICTXRJA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H27FN2O2/c21-16-7-5-6-15(14-16)10-11-22-19(24)17-8-1-2-9-18(17)20(25)23-12-3-4-13-23/h5-7,14,17-18H,1-4,8-13H2,(H,22,24)/t17-,18+/m0/s1.
What are the key properties of cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
cis-(1S,2R)-N-[2-(3-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 cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 95298659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).