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

C28H38Cl2FN5O2 — CID 59427426

IUPAC[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-propan-2-ylcarbamate
SMILESCC[C@H]1CN(c2ncc(COC(=O)NC(C)C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C28H38Cl2FN5O2/c1-4-23-17-35(27-25(30)13-20(15-32-27)18-38-28(37)33-19(2)3)11-12-36(23)24-7-9-34(10-8-24)16-21-5-6-22(29)14-26(21)31/h5-6,13-15,19,23-24H,4,7-12,16-18H2,1-3H3,(H,33,37)/t23-/m0/s1
InChIKeyMRQLTHZYWSYYAY-QHCPKHFHSA-N
MW566.55 g/mol
LogP5.73
Rot. Bonds8

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

[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-propan-2-ylcarbamate (PubChem CID 59427426) has the molecular formula C28H38Cl2FN5O2 and a molecular weight of 566.55 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]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-propan-2-ylcarbamate
PubChem CID59427426
Molecular FormulaC28H38Cl2FN5O2
Molecular Weight566.55 g/mol
Exact Mass565.24
IUPAC Name[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-propan-2-ylcarbamate
SMILESCC[C@H]1CN(c2ncc(COC(=O)NC(C)C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C28H38Cl2FN5O2/c1-4-23-17-35(27-25(30)13-20(15-32-27)18-38-28(37)33-19(2)3)11-12-36(23)24-7-9-34(10-8-24)16-21-5-6-22(29)14-26(21)31/h5-6,13-15,19,23-24H,4,7-12,16-18H2,1-3H3,(H,33,37)/t23-/m0/s1
InChIKeyMRQLTHZYWSYYAY-QHCPKHFHSA-N
XLogP5.73
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-propan-2-ylcarbamate with MolForge

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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]methyl N-propan-2-ylcarbamate?
The IUPAC name of [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-propan-2-ylcarbamate (CID 59427426) is [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-propan-2-ylcarbamate.
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]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-propan-2-ylcarbamate is CC[C@H]1CN(c2ncc(COC(=O)NC(C)C)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]methyl N-propan-2-ylcarbamate?
The InChIKey is MRQLTHZYWSYYAY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H38Cl2FN5O2/c1-4-23-17-35(27-25(30)13-20(15-32-27)18-38-28(37)33-19(2)3)11-12-36(23)24-7-9-34(10-8-24)16-21-5-6-22(29)14-26(21)31/h5-6,13-15,19,23-24H,4,7-12,16-18H2,1-3H3,(H,33,37)/t23-/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]methyl N-propan-2-ylcarbamate?
[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-propan-2-ylcarbamate has a molecular weight of 566.55 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 59427426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).