3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one

C25H30Cl2FN7O — CID 135407951

IUPAC3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC[C@H]1CN(c2ncc(-c3n[nH]c(=O)[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H30Cl2FN7O/c1-2-19-15-34(24-21(27)11-17(13-29-24)23-30-25(36)32-31-23)9-10-35(19)20-5-7-33(8-6-20)14-16-3-4-18(26)12-22(16)28/h3-4,11-13,19-20H,2,5-10,14-15H2,1H3,(H2,30,31,32,36)/t19-/m0/s1
InChIKeyCWQVNHRCOGLYPW-IBGZPJMESA-N
MW534.47 g/mol
LogP4.17
Rot. Bonds6

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

3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135407951) has the molecular formula C25H30Cl2FN7O and a molecular weight of 534.47 g/mol. Its IUPAC name is 3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135407951
Molecular FormulaC25H30Cl2FN7O
Molecular Weight534.47 g/mol
Exact Mass533.19
IUPAC Name3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC[C@H]1CN(c2ncc(-c3n[nH]c(=O)[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H30Cl2FN7O/c1-2-19-15-34(24-21(27)11-17(13-29-24)23-30-25(36)32-31-23)9-10-35(19)20-5-7-33(8-6-20)14-16-3-4-18(26)12-22(16)28/h3-4,11-13,19-20H,2,5-10,14-15H2,1H3,(H2,30,31,32,36)/t19-/m0/s1
InChIKeyCWQVNHRCOGLYPW-IBGZPJMESA-N
XLogP4.17
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135407951) is 3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one is CC[C@H]1CN(c2ncc(-c3n[nH]c(=O)[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CWQVNHRCOGLYPW-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30Cl2FN7O/c1-2-19-15-34(24-21(27)11-17(13-29-24)23-30-25(36)32-31-23)9-10-35(19)20-5-7-33(8-6-20)14-16-3-4-18(26)12-22(16)28/h3-4,11-13,19-20H,2,5-10,14-15H2,1H3,(H2,30,31,32,36)/t19-/m0/s1.
What are the key properties of 3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 534.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135407951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).