1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol

C25H33Cl2FN4O — CID 59427450

IUPAC1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol
SMILESCC[C@H]1CN(c2ncc(C(C)O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H33Cl2FN4O/c1-3-21-16-31(25-23(27)12-19(14-29-25)17(2)33)10-11-32(21)22-6-8-30(9-7-22)15-18-4-5-20(26)13-24(18)28/h4-5,12-14,17,21-22,33H,3,6-11,15-16H2,1-2H3/t17?,21-/m0/s1
InChIKeyNUMRRUJJBCVSCZ-LFABVHOISA-N
MW495.47 g/mol
LogP5.15
Rot. Bonds6

About 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol

1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol (PubChem CID 59427450) has the molecular formula C25H33Cl2FN4O and a molecular weight of 495.47 g/mol. Its IUPAC name is 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol
PubChem CID59427450
Molecular FormulaC25H33Cl2FN4O
Molecular Weight495.47 g/mol
Exact Mass494.20
IUPAC Name1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol
SMILESCC[C@H]1CN(c2ncc(C(C)O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H33Cl2FN4O/c1-3-21-16-31(25-23(27)12-19(14-29-25)17(2)33)10-11-32(21)22-6-8-30(9-7-22)15-18-4-5-20(26)13-24(18)28/h4-5,12-14,17,21-22,33H,3,6-11,15-16H2,1-2H3/t17?,21-/m0/s1
InChIKeyNUMRRUJJBCVSCZ-LFABVHOISA-N
XLogP5.15
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol?
The IUPAC name of 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol (CID 59427450) is 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol.
What is the SMILES notation for 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol?
The canonical SMILES for 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol is CC[C@H]1CN(c2ncc(C(C)O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol?
The InChIKey is NUMRRUJJBCVSCZ-LFABVHOISA-N. The full InChI is InChI=1S/C25H33Cl2FN4O/c1-3-21-16-31(25-23(27)12-19(14-29-25)17(2)33)10-11-32(21)22-6-8-30(9-7-22)15-18-4-5-20(26)13-24(18)28/h4-5,12-14,17,21-22,33H,3,6-11,15-16H2,1-2H3/t17?,21-/m0/s1.
What are the key properties of 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol?
1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol has a molecular weight of 495.47 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 59427450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).