(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine

C25H30Cl2FN7 — CID 11854699

IUPAC(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine
SMILESCC[C@H]1CN(c2ncc(-c3ncn[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H30Cl2FN7/c1-2-20-15-34(25-22(27)11-18(13-29-25)24-30-16-31-32-24)9-10-35(20)21-5-7-33(8-6-21)14-17-3-4-19(26)12-23(17)28/h3-4,11-13,16,20-21H,2,5-10,14-15H2,1H3,(H,30,31,32)/t20-/m0/s1
InChIKeyTUAHPCBZDUMIPN-FQEVSTJZSA-N
MW518.47 g/mol
LogP4.88
Rot. Bonds6

About (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine

(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine (PubChem CID 11854699) has the molecular formula C25H30Cl2FN7 and a molecular weight of 518.47 g/mol. Its IUPAC name is (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine.

Molecular Properties

Compound Name(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine
PubChem CID11854699
Molecular FormulaC25H30Cl2FN7
Molecular Weight518.47 g/mol
Exact Mass517.19
IUPAC Name(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine
SMILESCC[C@H]1CN(c2ncc(-c3ncn[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H30Cl2FN7/c1-2-20-15-34(25-22(27)11-18(13-29-25)24-30-16-31-32-24)9-10-35(20)21-5-7-33(8-6-21)14-17-3-4-19(26)12-23(17)28/h3-4,11-13,16,20-21H,2,5-10,14-15H2,1H3,(H,30,31,32)/t20-/m0/s1
InChIKeyTUAHPCBZDUMIPN-FQEVSTJZSA-N
XLogP4.88
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine?
The IUPAC name of (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine (CID 11854699) is (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine.
What is the SMILES notation for (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine?
The canonical SMILES for (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine is CC[C@H]1CN(c2ncc(-c3ncn[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine?
The InChIKey is TUAHPCBZDUMIPN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30Cl2FN7/c1-2-20-15-34(25-22(27)11-18(13-29-25)24-30-16-31-32-24)9-10-35(20)21-5-7-33(8-6-21)14-17-3-4-19(26)12-23(17)28/h3-4,11-13,16,20-21H,2,5-10,14-15H2,1H3,(H,30,31,32)/t20-/m0/s1.
What are the key properties of (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine?
(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine has a molecular weight of 518.47 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-2-ethylpiperazine is sourced from PubChem (CID 11854699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).