2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride

C34H41ClFN5O2 — CID 45260425

IUPAC2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride
SMILESCl.O=C(COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1)N1CCCCC1
InChIInChI=1S/C34H40FN5O2.ClH/c35-28-12-8-27(9-13-28)24-40-32-7-3-2-6-31(32)37-34(40)36-29-17-22-38(23-18-29)21-16-26-10-14-30(15-11-26)42-25-33(41)39-19-4-1-5-20-39;/h2-3,6-15,29H,1,4-5,16-25H2,(H,36,37);1H
InChIKeyPCNNBXHTXHHKNC-UHFFFAOYSA-N
MW606.19 g/mol
LogP6.16
Rot. Bonds10

About 2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride

2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride (PubChem CID 45260425) has the molecular formula C34H41ClFN5O2 and a molecular weight of 606.19 g/mol. Its IUPAC name is 2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride
PubChem CID45260425
Molecular FormulaC34H41ClFN5O2
Molecular Weight606.19 g/mol
Exact Mass605.29
IUPAC Name2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride
SMILESCl.O=C(COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1)N1CCCCC1
InChIInChI=1S/C34H40FN5O2.ClH/c35-28-12-8-27(9-13-28)24-40-32-7-3-2-6-31(32)37-34(40)36-29-17-22-38(23-18-29)21-16-26-10-14-30(15-11-26)42-25-33(41)39-19-4-1-5-20-39;/h2-3,6-15,29H,1,4-5,16-25H2,(H,36,37);1H
InChIKeyPCNNBXHTXHHKNC-UHFFFAOYSA-N
XLogP6.16
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.19
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride?
The IUPAC name of 2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride (CID 45260425) is 2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride.
What is the SMILES notation for 2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride?
The canonical SMILES for 2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride is Cl.O=C(COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1)N1CCCCC1.
What is the InChIKey of 2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride?
The InChIKey is PCNNBXHTXHHKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN5O2.ClH/c35-28-12-8-27(9-13-28)24-40-32-7-3-2-6-31(32)37-34(40)36-29-17-22-38(23-18-29)21-16-26-10-14-30(15-11-26)42-25-33(41)39-19-4-1-5-20-39;/h2-3,6-15,29H,1,4-5,16-25H2,(H,36,37);1H.
What are the key properties of 2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride?
2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride has a molecular weight of 606.19 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride is sourced from PubChem (CID 45260425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).