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

C26H35Cl2FN4O — CID 59427464

IUPAC2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]propan-2-ol
SMILESCC[C@H]1CN(c2ncc(C(C)(C)O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C26H35Cl2FN4O/c1-4-21-17-32(25-23(28)13-19(15-30-25)26(2,3)34)11-12-33(21)22-7-9-31(10-8-22)16-18-5-6-20(27)14-24(18)29/h5-6,13-15,21-22,34H,4,7-12,16-17H2,1-3H3/t21-/m0/s1
InChIKeyGVNZVKIPXXDAIN-NRFANRHFSA-N
MW509.50 g/mol
LogP5.32
Rot. Bonds6

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

2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]propan-2-ol (PubChem CID 59427464) has the molecular formula C26H35Cl2FN4O and a molecular weight of 509.50 g/mol. Its IUPAC name is 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]propan-2-ol
PubChem CID59427464
Molecular FormulaC26H35Cl2FN4O
Molecular Weight509.50 g/mol
Exact Mass508.22
IUPAC Name2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]propan-2-ol
SMILESCC[C@H]1CN(c2ncc(C(C)(C)O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C26H35Cl2FN4O/c1-4-21-17-32(25-23(28)13-19(15-30-25)26(2,3)34)11-12-33(21)22-7-9-31(10-8-22)16-18-5-6-20(27)14-24(18)29/h5-6,13-15,21-22,34H,4,7-12,16-17H2,1-3H3/t21-/m0/s1
InChIKeyGVNZVKIPXXDAIN-NRFANRHFSA-N
XLogP5.32
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]propan-2-ol (CID 59427464) is 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]propan-2-ol is CC[C@H]1CN(c2ncc(C(C)(C)O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]propan-2-ol?
The InChIKey is GVNZVKIPXXDAIN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35Cl2FN4O/c1-4-21-17-32(25-23(28)13-19(15-30-25)26(2,3)34)11-12-33(21)22-7-9-31(10-8-22)16-18-5-6-20(27)14-24(18)29/h5-6,13-15,21-22,34H,4,7-12,16-17H2,1-3H3/t21-/m0/s1.
What are the key properties of 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]propan-2-ol?
2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]propan-2-ol has a molecular weight of 509.50 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 59427464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).