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

C27H36Cl2FN5O — CID 59427559

IUPAC1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-methoxypropan-1-imine
SMILESCCC(=NOC)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1
InChIInChI=1S/C27H36Cl2FN5O/c1-4-22-18-34(27-24(29)14-20(16-31-27)26(5-2)32-36-3)12-13-35(22)23-8-10-33(11-9-23)17-19-6-7-21(28)15-25(19)30/h6-7,14-16,22-23H,4-5,8-13,17-18H2,1-3H3/t22-/m0/s1
InChIKeyVPJUDOJTJUEQTC-QFIPXVFZSA-N
MW536.52 g/mol
LogP5.85
Rot. Bonds8

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

1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-methoxypropan-1-imine (PubChem CID 59427559) has the molecular formula C27H36Cl2FN5O and a molecular weight of 536.52 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]-N-methoxypropan-1-imine.

Molecular Properties

Compound Name1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-methoxypropan-1-imine
PubChem CID59427559
Molecular FormulaC27H36Cl2FN5O
Molecular Weight536.52 g/mol
Exact Mass535.23
IUPAC Name1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-methoxypropan-1-imine
SMILESCCC(=NOC)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1
InChIInChI=1S/C27H36Cl2FN5O/c1-4-22-18-34(27-24(29)14-20(16-31-27)26(5-2)32-36-3)12-13-35(22)23-8-10-33(11-9-23)17-19-6-7-21(28)15-25(19)30/h6-7,14-16,22-23H,4-5,8-13,17-18H2,1-3H3/t22-/m0/s1
InChIKeyVPJUDOJTJUEQTC-QFIPXVFZSA-N
XLogP5.85
TPSA44.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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]-N-methoxypropan-1-imine?
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]-N-methoxypropan-1-imine (CID 59427559) is 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-methoxypropan-1-imine.
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]-N-methoxypropan-1-imine?
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]-N-methoxypropan-1-imine is CCC(=NOC)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1.
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]-N-methoxypropan-1-imine?
The InChIKey is VPJUDOJTJUEQTC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H36Cl2FN5O/c1-4-22-18-34(27-24(29)14-20(16-31-27)26(5-2)32-36-3)12-13-35(22)23-8-10-33(11-9-23)17-19-6-7-21(28)15-25(19)30/h6-7,14-16,22-23H,4-5,8-13,17-18H2,1-3H3/t22-/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]-N-methoxypropan-1-imine?
1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-methoxypropan-1-imine has a molecular weight of 536.52 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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]-N-methoxypropan-1-imine is sourced from PubChem (CID 59427559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).