1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine

C54H63Cl4F5N12O — CID 160852576

IUPAC1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine
SMILESCC[C@H]1CN(c2ncc(-c3ncc(C(O)C(F)(F)F)[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C28H32Cl2F4N6O.C26H31Cl2FN6/c1-2-20-16-39(27-22(30)11-18(13-36-27)26-35-14-24(37-26)25(41)28(32,33)34)9-10-40(20)21-5-7-38(8-6-21)15-17-3-4-19(29)12-23(17)31;1-2-21-17-34(26-23(28)13-19(15-32-26)25-30-7-8-31-25)11-12-35(21)22-5-9-33(10-6-22)16-18-3-4-20(27)14-24(18)29/h3-4,11-14,20-21,25,41H,2,5-10,15-16H2,1H3,(H,35,37);3-4,7-8,13-15,21-22H,2,5-6,9-12,16-17H2,1H3,(H,30,31)/t20-,25?;21-/m00/s1
InChIKeySJLIQLYAFOEOSK-REWZFCNLSA-N
MW1132.98 g/mol
LogP11.56
Rot. Bonds13

About 1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine

1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine (PubChem CID 160852576) has the molecular formula C54H63Cl4F5N12O and a molecular weight of 1132.98 g/mol. Its IUPAC name is 1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine.

Molecular Properties

Compound Name1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine
PubChem CID160852576
Molecular FormulaC54H63Cl4F5N12O
Molecular Weight1132.98 g/mol
Exact Mass1130.39
IUPAC Name1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine
SMILESCC[C@H]1CN(c2ncc(-c3ncc(C(O)C(F)(F)F)[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C28H32Cl2F4N6O.C26H31Cl2FN6/c1-2-20-16-39(27-22(30)11-18(13-36-27)26-35-14-24(37-26)25(41)28(32,33)34)9-10-40(20)21-5-7-38(8-6-21)15-17-3-4-19(29)12-23(17)31;1-2-21-17-34(26-23(28)13-19(15-32-26)25-30-7-8-31-25)11-12-35(21)22-5-9-33(10-6-22)16-18-3-4-20(27)14-24(18)29/h3-4,11-14,20-21,25,41H,2,5-10,15-16H2,1H3,(H,35,37);3-4,7-8,13-15,21-22H,2,5-6,9-12,16-17H2,1H3,(H,30,31)/t20-,25?;21-/m00/s1
InChIKeySJLIQLYAFOEOSK-REWZFCNLSA-N
XLogP11.56
TPSA122.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.98
LogP ≤ 511.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine?
The IUPAC name of 1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine (CID 160852576) is 1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine.
What is the SMILES notation for 1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine?
The canonical SMILES for 1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine is CC[C@H]1CN(c2ncc(-c3ncc(C(O)C(F)(F)F)[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine?
The InChIKey is SJLIQLYAFOEOSK-REWZFCNLSA-N. The full InChI is InChI=1S/C28H32Cl2F4N6O.C26H31Cl2FN6/c1-2-20-16-39(27-22(30)11-18(13-36-27)26-35-14-24(37-26)25(41)28(32,33)34)9-10-40(20)21-5-7-38(8-6-21)15-17-3-4-19(29)12-23(17)31;1-2-21-17-34(26-23(28)13-19(15-32-26)25-30-7-8-31-25)11-12-35(21)22-5-9-33(10-6-22)16-18-3-4-20(27)14-24(18)29/h3-4,11-14,20-21,25,41H,2,5-10,15-16H2,1H3,(H,35,37);3-4,7-8,13-15,21-22H,2,5-6,9-12,16-17H2,1H3,(H,30,31)/t20-,25?;21-/m00/s1.
What are the key properties of 1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine?
1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine has a molecular weight of 1132.98 g/mol, XLogP of 11.56, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1H-imidazol-5-yl]-2,2,2-trifluoroethanol;(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine is sourced from PubChem (CID 160852576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).