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

C24H24Cl2N2O — CID 90644992

IUPACN-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]naphthalene-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1
InChIInChI=1S/C24H24Cl2N2O/c25-20-12-9-16(13-21(20)26)15-27-22-7-3-4-8-23(22)28-24(29)19-11-10-17-5-1-2-6-18(17)14-19/h1-2,5-6,9-14,22-23,27H,3-4,7-8,15H2,(H,28,29)/t22-,23+/m0/s1
InChIKeyDTWOOXYXYHVEFR-XZOQPEGZSA-N
MW427.38 g/mol
LogP5.98
Rot. Bonds5

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

N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]naphthalene-2-carboxamide (PubChem CID 90644992) has the molecular formula C24H24Cl2N2O and a molecular weight of 427.38 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]naphthalene-2-carboxamide
PubChem CID90644992
Molecular FormulaC24H24Cl2N2O
Molecular Weight427.38 g/mol
Exact Mass426.13
IUPAC NameN-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]naphthalene-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1
InChIInChI=1S/C24H24Cl2N2O/c25-20-12-9-16(13-21(20)26)15-27-22-7-3-4-8-23(22)28-24(29)19-11-10-17-5-1-2-6-18(17)14-19/h1-2,5-6,9-14,22-23,27H,3-4,7-8,15H2,(H,28,29)/t22-,23+/m0/s1
InChIKeyDTWOOXYXYHVEFR-XZOQPEGZSA-N
XLogP5.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 55.98
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]naphthalene-2-carboxamide?
The IUPAC name of N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]naphthalene-2-carboxamide (CID 90644992) is N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]naphthalene-2-carboxamide is O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1.
What is the InChIKey of N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]naphthalene-2-carboxamide?
The InChIKey is DTWOOXYXYHVEFR-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H24Cl2N2O/c25-20-12-9-16(13-21(20)26)15-27-22-7-3-4-8-23(22)28-24(29)19-11-10-17-5-1-2-6-18(17)14-19/h1-2,5-6,9-14,22-23,27H,3-4,7-8,15H2,(H,28,29)/t22-,23+/m0/s1.
What are the key properties of N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]naphthalene-2-carboxamide?
N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]naphthalene-2-carboxamide has a molecular weight of 427.38 g/mol, XLogP of 5.98, 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]naphthalene-2-carboxamide is sourced from PubChem (CID 90644992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).