2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide

C27H26Cl2N4O2 — CID 11547980

IUPAC2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OCC4CCCN(Cc5ccc(Cl)c(Cl)c5)C4)cc3)[nH]c2c1
InChIInChI=1S/C27H26Cl2N4O2/c28-22-9-3-17(12-23(22)29)14-33-11-1-2-18(15-33)16-35-21-7-4-19(5-8-21)27-31-24-10-6-20(26(30)34)13-25(24)32-27/h3-10,12-13,18H,1-2,11,14-16H2,(H2,30,34)(H,31,32)
InChIKeyCVVJPNFPNIHLQA-UHFFFAOYSA-N
MW509.44 g/mol
LogP5.93
Rot. Bonds7

About 2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide

2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11547980) has the molecular formula C27H26Cl2N4O2 and a molecular weight of 509.44 g/mol. Its IUPAC name is 2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11547980
Molecular FormulaC27H26Cl2N4O2
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC Name2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OCC4CCCN(Cc5ccc(Cl)c(Cl)c5)C4)cc3)[nH]c2c1
InChIInChI=1S/C27H26Cl2N4O2/c28-22-9-3-17(12-23(22)29)14-33-11-1-2-18(15-33)16-35-21-7-4-19(5-8-21)27-31-24-10-6-20(26(30)34)13-25(24)32-27/h3-10,12-13,18H,1-2,11,14-16H2,(H2,30,34)(H,31,32)
InChIKeyCVVJPNFPNIHLQA-UHFFFAOYSA-N
XLogP5.93
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide (CID 11547980) is 2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2nc(-c3ccc(OCC4CCCN(Cc5ccc(Cl)c(Cl)c5)C4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is CVVJPNFPNIHLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O2/c28-22-9-3-17(12-23(22)29)14-33-11-1-2-18(15-33)16-35-21-7-4-19(5-8-21)27-31-24-10-6-20(26(30)34)13-25(24)32-27/h3-10,12-13,18H,1-2,11,14-16H2,(H2,30,34)(H,31,32).
What are the key properties of 2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 509.44 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11547980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).