N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide

C24H23Cl2FN2O — CID 90644993

IUPACN-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc2cc(F)ccc2c1
InChIInChI=1S/C24H23Cl2FN2O/c25-20-10-5-15(11-21(20)26)14-28-22-3-1-2-4-23(22)29-24(30)18-7-6-17-13-19(27)9-8-16(17)12-18/h5-13,22-23,28H,1-4,14H2,(H,29,30)/t22-,23+/m0/s1
InChIKeyCRERIPCWCQYDIT-XZOQPEGZSA-N
MW445.37 g/mol
LogP6.12
Rot. Bonds5

About N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide

N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide (PubChem CID 90644993) has the molecular formula C24H23Cl2FN2O and a molecular weight of 445.37 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide
PubChem CID90644993
Molecular FormulaC24H23Cl2FN2O
Molecular Weight445.37 g/mol
Exact Mass444.12
IUPAC NameN-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc2cc(F)ccc2c1
InChIInChI=1S/C24H23Cl2FN2O/c25-20-10-5-15(11-21(20)26)14-28-22-3-1-2-4-23(22)29-24(30)18-7-6-17-13-19(27)9-8-16(17)12-18/h5-13,22-23,28H,1-4,14H2,(H,29,30)/t22-,23+/m0/s1
InChIKeyCRERIPCWCQYDIT-XZOQPEGZSA-N
XLogP6.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide?
The IUPAC name of N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide (CID 90644993) is N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide is O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc2cc(F)ccc2c1.
What is the InChIKey of N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide?
The InChIKey is CRERIPCWCQYDIT-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H23Cl2FN2O/c25-20-10-5-15(11-21(20)26)14-28-22-3-1-2-4-23(22)29-24(30)18-7-6-17-13-19(27)9-8-16(17)12-18/h5-13,22-23,28H,1-4,14H2,(H,29,30)/t22-,23+/m0/s1.
What are the key properties of N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide?
N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide has a molecular weight of 445.37 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]-6-fluoronaphthalene-2-carboxamide is sourced from PubChem (CID 90644993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).