N-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide

C27H20Cl3N3OS — CID 94379428

IUPACN-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
SMILESO=C(N[C@@H](n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C27H20Cl3N3OS/c28-27(29,30)25(32-24(34)21-14-8-12-19-11-4-5-13-20(19)21)33-23-16-7-6-15-22(23)31-26(33)35-17-18-9-2-1-3-10-18/h1-16,25H,17H2,(H,32,34)/t25-/m0/s1
InChIKeyWBHDFQLIHLMRJQ-VWLOTQADSA-N
MW540.90 g/mol
LogP7.78
Rot. Bonds6

About N-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide

N-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide (PubChem CID 94379428) has the molecular formula C27H20Cl3N3OS and a molecular weight of 540.90 g/mol. Its IUPAC name is N-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
PubChem CID94379428
Molecular FormulaC27H20Cl3N3OS
Molecular Weight540.90 g/mol
Exact Mass539.04
IUPAC NameN-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
SMILESO=C(N[C@@H](n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C27H20Cl3N3OS/c28-27(29,30)25(32-24(34)21-14-8-12-19-11-4-5-13-20(19)21)33-23-16-7-6-15-22(23)31-26(33)35-17-18-9-2-1-3-10-18/h1-16,25H,17H2,(H,32,34)/t25-/m0/s1
InChIKeyWBHDFQLIHLMRJQ-VWLOTQADSA-N
XLogP7.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.90
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide?
The IUPAC name of N-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide (CID 94379428) is N-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide is O=C(N[C@@H](n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl)c1cccc2ccccc12.
What is the InChIKey of N-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide?
The InChIKey is WBHDFQLIHLMRJQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H20Cl3N3OS/c28-27(29,30)25(32-24(34)21-14-8-12-19-11-4-5-13-20(19)21)33-23-16-7-6-15-22(23)31-26(33)35-17-18-9-2-1-3-10-18/h1-16,25H,17H2,(H,32,34)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide?
N-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide has a molecular weight of 540.90 g/mol, XLogP of 7.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 94379428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).