N-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide

C14H13Cl2F3N4O2 — CID 10069357

IUPACN-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide
SMILESNC(N)=NC(=O)C[C@H]1c2cc(Cl)c(Cl)cc2C(=O)N1CCC(F)(F)F
InChIInChI=1S/C14H13Cl2F3N4O2/c15-8-3-6-7(4-9(8)16)12(25)23(2-1-14(17,18)19)10(6)5-11(24)22-13(20)21/h3-4,10H,1-2,5H2,(H4,20,21,22,24)/t10-/m0/s1
InChIKeyDGUHPWFNINYIJH-JTQLQIEISA-N
MW397.18 g/mol
LogP2.63
Rot. Bonds4

About N-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide

N-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide (PubChem CID 10069357) has the molecular formula C14H13Cl2F3N4O2 and a molecular weight of 397.18 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide
PubChem CID10069357
Molecular FormulaC14H13Cl2F3N4O2
Molecular Weight397.18 g/mol
Exact Mass396.04
IUPAC NameN-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide
SMILESNC(N)=NC(=O)C[C@H]1c2cc(Cl)c(Cl)cc2C(=O)N1CCC(F)(F)F
InChIInChI=1S/C14H13Cl2F3N4O2/c15-8-3-6-7(4-9(8)16)12(25)23(2-1-14(17,18)19)10(6)5-11(24)22-13(20)21/h3-4,10H,1-2,5H2,(H4,20,21,22,24)/t10-/m0/s1
InChIKeyDGUHPWFNINYIJH-JTQLQIEISA-N
XLogP2.63
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide?
The IUPAC name of N-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide (CID 10069357) is N-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide.
What is the SMILES notation for N-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide?
The canonical SMILES for N-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide is NC(N)=NC(=O)C[C@H]1c2cc(Cl)c(Cl)cc2C(=O)N1CCC(F)(F)F.
What is the InChIKey of N-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide?
The InChIKey is DGUHPWFNINYIJH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H13Cl2F3N4O2/c15-8-3-6-7(4-9(8)16)12(25)23(2-1-14(17,18)19)10(6)5-11(24)22-13(20)21/h3-4,10H,1-2,5H2,(H4,20,21,22,24)/t10-/m0/s1.
What are the key properties of N-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide?
N-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide has a molecular weight of 397.18 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-[(1S)-5,6-dichloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]acetamide is sourced from PubChem (CID 10069357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).