6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide

C23H22ClFN2O — CID 68604581

IUPAC6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1(F)C=CC=C(c2ccc(CNC3Cc4ccccc4C3)cc2)C1Cl
InChIInChI=1S/C23H22ClFN2O/c24-21-20(6-3-11-23(21,25)22(26)28)16-9-7-15(8-10-16)14-27-19-12-17-4-1-2-5-18(17)13-19/h1-11,19,21,27H,12-14H2,(H2,26,28)
InChIKeyFNMBHXJJHYUIOB-UHFFFAOYSA-N
MW396.89 g/mol
LogP3.70
Rot. Bonds5

About 6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide

6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide (PubChem CID 68604581) has the molecular formula C23H22ClFN2O and a molecular weight of 396.89 g/mol. Its IUPAC name is 6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide
PubChem CID68604581
Molecular FormulaC23H22ClFN2O
Molecular Weight396.89 g/mol
Exact Mass396.14
IUPAC Name6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1(F)C=CC=C(c2ccc(CNC3Cc4ccccc4C3)cc2)C1Cl
InChIInChI=1S/C23H22ClFN2O/c24-21-20(6-3-11-23(21,25)22(26)28)16-9-7-15(8-10-16)14-27-19-12-17-4-1-2-5-18(17)13-19/h1-11,19,21,27H,12-14H2,(H2,26,28)
InChIKeyFNMBHXJJHYUIOB-UHFFFAOYSA-N
XLogP3.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 53.70
H-Bond Donors ≤ 52
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 6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide (CID 68604581) is 6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide is NC(=O)C1(F)C=CC=C(c2ccc(CNC3Cc4ccccc4C3)cc2)C1Cl.
What is the InChIKey of 6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide?
The InChIKey is FNMBHXJJHYUIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O/c24-21-20(6-3-11-23(21,25)22(26)28)16-9-7-15(8-10-16)14-27-19-12-17-4-1-2-5-18(17)13-19/h1-11,19,21,27H,12-14H2,(H2,26,28).
What are the key properties of 6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide?
6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 396.89 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1-fluorocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 68604581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).