2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide

C21H28ClFN2O — CID 20556373

IUPAC2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide
SMILESO=C(C1CC1Cl)N(c1ccccc1)C1CCCC(F)CC1N1CCCC1
InChIInChI=1S/C21H28ClFN2O/c22-18-14-17(18)21(26)25(16-8-2-1-3-9-16)19-10-6-7-15(23)13-20(19)24-11-4-5-12-24/h1-3,8-9,15,17-20H,4-7,10-14H2
InChIKeyAGACSQAOGZIWMP-UHFFFAOYSA-N
MW378.92 g/mol
LogP4.39
Rot. Bonds4

About 2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide

2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide (PubChem CID 20556373) has the molecular formula C21H28ClFN2O and a molecular weight of 378.92 g/mol. Its IUPAC name is 2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide
PubChem CID20556373
Molecular FormulaC21H28ClFN2O
Molecular Weight378.92 g/mol
Exact Mass378.19
IUPAC Name2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide
SMILESO=C(C1CC1Cl)N(c1ccccc1)C1CCCC(F)CC1N1CCCC1
InChIInChI=1S/C21H28ClFN2O/c22-18-14-17(18)21(26)25(16-8-2-1-3-9-16)19-10-6-7-15(23)13-20(19)24-11-4-5-12-24/h1-3,8-9,15,17-20H,4-7,10-14H2
InChIKeyAGACSQAOGZIWMP-UHFFFAOYSA-N
XLogP4.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.92
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide?
The IUPAC name of 2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide (CID 20556373) is 2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for 2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide?
The canonical SMILES for 2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide is O=C(C1CC1Cl)N(c1ccccc1)C1CCCC(F)CC1N1CCCC1.
What is the InChIKey of 2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide?
The InChIKey is AGACSQAOGZIWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN2O/c22-18-14-17(18)21(26)25(16-8-2-1-3-9-16)19-10-6-7-15(23)13-20(19)24-11-4-5-12-24/h1-3,8-9,15,17-20H,4-7,10-14H2.
What are the key properties of 2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide?
2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide has a molecular weight of 378.92 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 20556373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).