N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide

C30H31ClN4O2 — CID 90031318

IUPACN-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cnc(-c3cc(NC(=O)c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4C)ccc3Cl)[nH]2)cc1
InChIInChI=1S/C30H31ClN4O2/c1-18-5-7-22(8-6-18)28-15-32-29(34-28)26-14-23(9-12-27(26)31)33-30(36)25-11-10-24(13-19(25)2)35-16-20(3)37-21(4)17-35/h5-15,20-21H,16-17H2,1-4H3,(H,32,34)(H,33,36)/t20-,21+
InChIKeyOIYSYZRMRDCZFY-OYRHEFFESA-N
MW515.06 g/mol
LogP6.88
Rot. Bonds5

About N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide

N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide (PubChem CID 90031318) has the molecular formula C30H31ClN4O2 and a molecular weight of 515.06 g/mol. Its IUPAC name is N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide
PubChem CID90031318
Molecular FormulaC30H31ClN4O2
Molecular Weight515.06 g/mol
Exact Mass514.21
IUPAC NameN-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cnc(-c3cc(NC(=O)c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4C)ccc3Cl)[nH]2)cc1
InChIInChI=1S/C30H31ClN4O2/c1-18-5-7-22(8-6-18)28-15-32-29(34-28)26-14-23(9-12-27(26)31)33-30(36)25-11-10-24(13-19(25)2)35-16-20(3)37-21(4)17-35/h5-15,20-21H,16-17H2,1-4H3,(H,32,34)(H,33,36)/t20-,21+
InChIKeyOIYSYZRMRDCZFY-OYRHEFFESA-N
XLogP6.88
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide?
The IUPAC name of N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide (CID 90031318) is N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide.
What is the SMILES notation for N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide?
The canonical SMILES for N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide is Cc1ccc(-c2cnc(-c3cc(NC(=O)c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4C)ccc3Cl)[nH]2)cc1.
What is the InChIKey of N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide?
The InChIKey is OIYSYZRMRDCZFY-OYRHEFFESA-N. The full InChI is InChI=1S/C30H31ClN4O2/c1-18-5-7-22(8-6-18)28-15-32-29(34-28)26-14-23(9-12-27(26)31)33-30(36)25-11-10-24(13-19(25)2)35-16-20(3)37-21(4)17-35/h5-15,20-21H,16-17H2,1-4H3,(H,32,34)(H,33,36)/t20-,21+.
What are the key properties of N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide?
N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide has a molecular weight of 515.06 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide is sourced from PubChem (CID 90031318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).