N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide

C19H21ClF2N2O2 — CID 170578816

IUPACN-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide
SMILESO=C1CC2(CC(C(=O)NC(c3c(F)ccc(Cl)c3F)C3CCCC3)C2)N1
InChIInChI=1S/C19H21ClF2N2O2/c20-12-5-6-13(21)15(16(12)22)17(10-3-1-2-4-10)23-18(26)11-7-19(8-11)9-14(25)24-19/h5-6,10-11,17H,1-4,7-9H2,(H,23,26)(H,24,25)
InChIKeyPMWHMZLKTQISEA-UHFFFAOYSA-N
MW382.84 g/mol
LogP3.63
Rot. Bonds4

About N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide

N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 170578816) has the molecular formula C19H21ClF2N2O2 and a molecular weight of 382.84 g/mol. Its IUPAC name is N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide
PubChem CID170578816
Molecular FormulaC19H21ClF2N2O2
Molecular Weight382.84 g/mol
Exact Mass382.13
IUPAC NameN-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide
SMILESO=C1CC2(CC(C(=O)NC(c3c(F)ccc(Cl)c3F)C3CCCC3)C2)N1
InChIInChI=1S/C19H21ClF2N2O2/c20-12-5-6-13(21)15(16(12)22)17(10-3-1-2-4-10)23-18(26)11-7-19(8-11)9-14(25)24-19/h5-6,10-11,17H,1-4,7-9H2,(H,23,26)(H,24,25)
InChIKeyPMWHMZLKTQISEA-UHFFFAOYSA-N
XLogP3.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide (CID 170578816) is N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide is O=C1CC2(CC(C(=O)NC(c3c(F)ccc(Cl)c3F)C3CCCC3)C2)N1.
What is the InChIKey of N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide?
The InChIKey is PMWHMZLKTQISEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N2O2/c20-12-5-6-13(21)15(16(12)22)17(10-3-1-2-4-10)23-18(26)11-7-19(8-11)9-14(25)24-19/h5-6,10-11,17H,1-4,7-9H2,(H,23,26)(H,24,25).
What are the key properties of N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide?
N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 382.84 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 170578816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).