N-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide

C24H27BrN4O2 — CID 72946298

IUPACN-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
SMILESCOc1cc(C(=O)N[C@H]2CCCN(Cc3ccc(Br)cc3)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H27BrN4O2/c1-17-13-29(16-26-17)22-10-7-19(12-23(22)31-2)24(30)27-21-4-3-11-28(15-21)14-18-5-8-20(25)9-6-18/h5-10,12-13,16,21H,3-4,11,14-15H2,1-2H3,(H,27,30)/t21-/m0/s1
InChIKeyWNAODUGGPXHAQZ-NRFANRHFSA-N
MW483.41 g/mol
LogP4.35
Rot. Bonds6

About N-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide

N-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide (PubChem CID 72946298) has the molecular formula C24H27BrN4O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is N-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
PubChem CID72946298
Molecular FormulaC24H27BrN4O2
Molecular Weight483.41 g/mol
Exact Mass482.13
IUPAC NameN-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
SMILESCOc1cc(C(=O)N[C@H]2CCCN(Cc3ccc(Br)cc3)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H27BrN4O2/c1-17-13-29(16-26-17)22-10-7-19(12-23(22)31-2)24(30)27-21-4-3-11-28(15-21)14-18-5-8-20(25)9-6-18/h5-10,12-13,16,21H,3-4,11,14-15H2,1-2H3,(H,27,30)/t21-/m0/s1
InChIKeyWNAODUGGPXHAQZ-NRFANRHFSA-N
XLogP4.35
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
The IUPAC name of N-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide (CID 72946298) is N-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide.
What is the SMILES notation for N-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
The canonical SMILES for N-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide is COc1cc(C(=O)N[C@H]2CCCN(Cc3ccc(Br)cc3)C2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
The InChIKey is WNAODUGGPXHAQZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27BrN4O2/c1-17-13-29(16-26-17)22-10-7-19(12-23(22)31-2)24(30)27-21-4-3-11-28(15-21)14-18-5-8-20(25)9-6-18/h5-10,12-13,16,21H,3-4,11,14-15H2,1-2H3,(H,27,30)/t21-/m0/s1.
What are the key properties of N-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
N-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide has a molecular weight of 483.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide is sourced from PubChem (CID 72946298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).