[(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium

C20H19F3N3O2+ — CID 91895875

IUPAC[(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium
SMILESNC(=O)c1cccc(NC(=O)C2=CC[C@H](c3cc(F)c(F)cc3F)[C@@H]([NH3+])C2)c1
InChIInChI=1S/C20H18F3N3O2/c21-15-9-17(23)16(22)8-14(15)13-5-4-11(7-18(13)24)20(28)26-12-3-1-2-10(6-12)19(25)27/h1-4,6,8-9,13,18H,5,7,24H2,(H2,25,27)(H,26,28)/p+1/t13-,18+/m1/s1
InChIKeyXXQAXMIQRFUFDQ-ACJLOTCBSA-O
MW390.39 g/mol
LogP2.26
Rot. Bonds4

About [(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium

[(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium (PubChem CID 91895875) has the molecular formula C20H19F3N3O2+ and a molecular weight of 390.39 g/mol. Its IUPAC name is [(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium.

Molecular Properties

Compound Name[(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium
PubChem CID91895875
Molecular FormulaC20H19F3N3O2+
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name[(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium
SMILESNC(=O)c1cccc(NC(=O)C2=CC[C@H](c3cc(F)c(F)cc3F)[C@@H]([NH3+])C2)c1
InChIInChI=1S/C20H18F3N3O2/c21-15-9-17(23)16(22)8-14(15)13-5-4-11(7-18(13)24)20(28)26-12-3-1-2-10(6-12)19(25)27/h1-4,6,8-9,13,18H,5,7,24H2,(H2,25,27)(H,26,28)/p+1/t13-,18+/m1/s1
InChIKeyXXQAXMIQRFUFDQ-ACJLOTCBSA-O
XLogP2.26
TPSA99.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.26
H-Bond Donors ≤ 53
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 [(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium?
The IUPAC name of [(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium (CID 91895875) is [(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium.
What is the SMILES notation for [(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium?
The canonical SMILES for [(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium is NC(=O)c1cccc(NC(=O)C2=CC[C@H](c3cc(F)c(F)cc3F)[C@@H]([NH3+])C2)c1.
What is the InChIKey of [(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium?
The InChIKey is XXQAXMIQRFUFDQ-ACJLOTCBSA-O. The full InChI is InChI=1S/C20H18F3N3O2/c21-15-9-17(23)16(22)8-14(15)13-5-4-11(7-18(13)24)20(28)26-12-3-1-2-10(6-12)19(25)27/h1-4,6,8-9,13,18H,5,7,24H2,(H2,25,27)(H,26,28)/p+1/t13-,18+/m1/s1.
What are the key properties of [(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium?
[(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium has a molecular weight of 390.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3-[(3-carbamoylphenyl)carbamoyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium is sourced from PubChem (CID 91895875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).