1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine

C26H33ClFN5 — CID 158947577

IUPAC1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine
SMILESCc1cc(Cn2c(N3CCCCC3)nc3c(N4CCC(N)CC4)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C26H33ClFN5/c1-17-12-19(13-18(2)24(17)28)16-33-23-15-20(27)14-22(31-10-6-21(29)7-11-31)25(23)30-26(33)32-8-4-3-5-9-32/h12-15,21H,3-11,16,29H2,1-2H3
InChIKeyRVBSIURDKCYXRX-UHFFFAOYSA-N
MW470.04 g/mol
LogP5.41
Rot. Bonds4

About 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine

1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine (PubChem CID 158947577) has the molecular formula C26H33ClFN5 and a molecular weight of 470.04 g/mol. Its IUPAC name is 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine
PubChem CID158947577
Molecular FormulaC26H33ClFN5
Molecular Weight470.04 g/mol
Exact Mass469.24
IUPAC Name1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine
SMILESCc1cc(Cn2c(N3CCCCC3)nc3c(N4CCC(N)CC4)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C26H33ClFN5/c1-17-12-19(13-18(2)24(17)28)16-33-23-15-20(27)14-22(31-10-6-21(29)7-11-31)25(23)30-26(33)32-8-4-3-5-9-32/h12-15,21H,3-11,16,29H2,1-2H3
InChIKeyRVBSIURDKCYXRX-UHFFFAOYSA-N
XLogP5.41
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.04
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine?
The IUPAC name of 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine (CID 158947577) is 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine.
What is the SMILES notation for 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine?
The canonical SMILES for 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine is Cc1cc(Cn2c(N3CCCCC3)nc3c(N4CCC(N)CC4)cc(Cl)cc32)cc(C)c1F.
What is the InChIKey of 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine?
The InChIKey is RVBSIURDKCYXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN5/c1-17-12-19(13-18(2)24(17)28)16-33-23-15-20(27)14-22(31-10-6-21(29)7-11-31)25(23)30-26(33)32-8-4-3-5-9-32/h12-15,21H,3-11,16,29H2,1-2H3.
What are the key properties of 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine?
1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine has a molecular weight of 470.04 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine is sourced from PubChem (CID 158947577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).