2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C14H17ClF2N2O — CID 123380362

IUPAC2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=C1C=CC(C(=O)NCCN2CCC(F)(F)C2)=C(Cl)C1
InChIInChI=1S/C14H17ClF2N2O/c1-10-2-3-11(12(15)8-10)13(20)18-5-7-19-6-4-14(16,17)9-19/h2-3H,1,4-9H2,(H,18,20)
InChIKeyNCKXRRQHDZJTSD-UHFFFAOYSA-N
MW302.75 g/mol
LogP2.45
Rot. Bonds4

About 2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide

2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 123380362) has the molecular formula C14H17ClF2N2O and a molecular weight of 302.75 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID123380362
Molecular FormulaC14H17ClF2N2O
Molecular Weight302.75 g/mol
Exact Mass302.10
IUPAC Name2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=C1C=CC(C(=O)NCCN2CCC(F)(F)C2)=C(Cl)C1
InChIInChI=1S/C14H17ClF2N2O/c1-10-2-3-11(12(15)8-10)13(20)18-5-7-19-6-4-14(16,17)9-19/h2-3H,1,4-9H2,(H,18,20)
InChIKeyNCKXRRQHDZJTSD-UHFFFAOYSA-N
XLogP2.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 123380362) is 2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=C1C=CC(C(=O)NCCN2CCC(F)(F)C2)=C(Cl)C1.
What is the InChIKey of 2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is NCKXRRQHDZJTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2N2O/c1-10-2-3-11(12(15)8-10)13(20)18-5-7-19-6-4-14(16,17)9-19/h2-3H,1,4-9H2,(H,18,20).
What are the key properties of 2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 302.75 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 123380362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).