1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

C21H25Cl2N7O — CID 53325247

IUPAC1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(n2cncn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C21H25Cl2N7O/c22-15-10-17-18(11-16(15)23)27-21(26-17)19-2-1-6-29(19)20(31)5-9-28-7-3-14(4-8-28)30-13-24-12-25-30/h10-14,19H,1-9H2,(H,26,27)/t19-/m0/s1
InChIKeyYIGUHHLFNKOBNW-IBGZPJMESA-N
MW462.39 g/mol
LogP3.85
Rot. Bonds5

About 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 53325247) has the molecular formula C21H25Cl2N7O and a molecular weight of 462.39 g/mol. Its IUPAC name is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID53325247
Molecular FormulaC21H25Cl2N7O
Molecular Weight462.39 g/mol
Exact Mass461.15
IUPAC Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(n2cncn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C21H25Cl2N7O/c22-15-10-17-18(11-16(15)23)27-21(26-17)19-2-1-6-29(19)20(31)5-9-28-7-3-14(4-8-28)30-13-24-12-25-30/h10-14,19H,1-9H2,(H,26,27)/t19-/m0/s1
InChIKeyYIGUHHLFNKOBNW-IBGZPJMESA-N
XLogP3.85
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (CID 53325247) is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is O=C(CCN1CCC(n2cncn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is YIGUHHLFNKOBNW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25Cl2N7O/c22-15-10-17-18(11-16(15)23)27-21(26-17)19-2-1-6-29(19)20(31)5-9-28-7-3-14(4-8-28)30-13-24-12-25-30/h10-14,19H,1-9H2,(H,26,27)/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 462.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 53325247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).