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

C24H31Cl2FN4O — CID 59427731

IUPAC[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanol
SMILESCC[C@H]1CN(c2ncc(CO)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H31Cl2FN4O/c1-2-20-15-30(24-22(26)11-17(16-32)13-28-24)9-10-31(20)21-5-7-29(8-6-21)14-18-3-4-19(25)12-23(18)27/h3-4,11-13,20-21,32H,2,5-10,14-16H2,1H3/t20-/m0/s1
InChIKeyOFESGPKUMHWGCH-FQEVSTJZSA-N
MW481.44 g/mol
LogP4.59
Rot. Bonds6

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

[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanol (PubChem CID 59427731) has the molecular formula C24H31Cl2FN4O and a molecular weight of 481.44 g/mol. Its IUPAC name is [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanol
PubChem CID59427731
Molecular FormulaC24H31Cl2FN4O
Molecular Weight481.44 g/mol
Exact Mass480.19
IUPAC Name[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanol
SMILESCC[C@H]1CN(c2ncc(CO)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H31Cl2FN4O/c1-2-20-15-30(24-22(26)11-17(16-32)13-28-24)9-10-31(20)21-5-7-29(8-6-21)14-18-3-4-19(25)12-23(18)27/h3-4,11-13,20-21,32H,2,5-10,14-16H2,1H3/t20-/m0/s1
InChIKeyOFESGPKUMHWGCH-FQEVSTJZSA-N
XLogP4.59
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanol?
The IUPAC name of [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanol (CID 59427731) is [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanol.
What is the SMILES notation for [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanol?
The canonical SMILES for [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanol is CC[C@H]1CN(c2ncc(CO)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanol?
The InChIKey is OFESGPKUMHWGCH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31Cl2FN4O/c1-2-20-15-30(24-22(26)11-17(16-32)13-28-24)9-10-31(20)21-5-7-29(8-6-21)14-18-3-4-19(25)12-23(18)27/h3-4,11-13,20-21,32H,2,5-10,14-16H2,1H3/t20-/m0/s1.
What are the key properties of [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanol?
[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanol has a molecular weight of 481.44 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 59427731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).