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

C28H32Cl2F4N6O — CID 11854957

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
SMILESCC[C@H]1CN(c2ncc(-c3ncc(C(O)C(F)(F)F)[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C28H32Cl2F4N6O/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/h3-4,11-14,20-21,25,41H,2,5-10,15-16H2,1H3,(H,35,37)/t20-,25?/m0/s1
InChIKeyXNLQUZQYXAAJMG-JINQPTGOSA-N
MW615.50 g/mol
LogP6.08
Rot. Bonds7

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

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 (PubChem CID 11854957) has the molecular formula C28H32Cl2F4N6O and a molecular weight of 615.50 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.

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
PubChem CID11854957
Molecular FormulaC28H32Cl2F4N6O
Molecular Weight615.50 g/mol
Exact Mass614.20
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
SMILESCC[C@H]1CN(c2ncc(-c3ncc(C(O)C(F)(F)F)[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C28H32Cl2F4N6O/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/h3-4,11-14,20-21,25,41H,2,5-10,15-16H2,1H3,(H,35,37)/t20-,25?/m0/s1
InChIKeyXNLQUZQYXAAJMG-JINQPTGOSA-N
XLogP6.08
TPSA71.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.50
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
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 (CID 11854957) 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.
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?
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 is CC[C@H]1CN(c2ncc(-c3ncc(C(O)C(F)(F)F)[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?
The InChIKey is XNLQUZQYXAAJMG-JINQPTGOSA-N. The full InChI is InChI=1S/C28H32Cl2F4N6O/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/h3-4,11-14,20-21,25,41H,2,5-10,15-16H2,1H3,(H,35,37)/t20-,25?/m0/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?
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 has a molecular weight of 615.50 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 11854957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).