(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine

C27H34ClF3N6O — CID 59772533

IUPAC(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
SMILESCC[C@H]1CN(c2ncc(C3=NCCN3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H34ClF3N6O/c1-2-21-18-36(26-24(28)15-20(16-34-26)25-32-9-10-33-25)13-14-37(21)22-7-11-35(12-8-22)17-19-3-5-23(6-4-19)38-27(29,30)31/h3-6,15-16,21-22H,2,7-14,17-18H2,1H3,(H,32,33)/t21-/m0/s1
InChIKeySZMCRFYJEJVBBB-NRFANRHFSA-N
MW551.06 g/mol
LogP4.55
Rot. Bonds7

About (2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine

(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine (PubChem CID 59772533) has the molecular formula C27H34ClF3N6O and a molecular weight of 551.06 g/mol. Its IUPAC name is (2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine.

Molecular Properties

Compound Name(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
PubChem CID59772533
Molecular FormulaC27H34ClF3N6O
Molecular Weight551.06 g/mol
Exact Mass550.24
IUPAC Name(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
SMILESCC[C@H]1CN(c2ncc(C3=NCCN3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H34ClF3N6O/c1-2-21-18-36(26-24(28)15-20(16-34-26)25-32-9-10-33-25)13-14-37(21)22-7-11-35(12-8-22)17-19-3-5-23(6-4-19)38-27(29,30)31/h3-6,15-16,21-22H,2,7-14,17-18H2,1H3,(H,32,33)/t21-/m0/s1
InChIKeySZMCRFYJEJVBBB-NRFANRHFSA-N
XLogP4.55
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.06
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine?
The IUPAC name of (2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine (CID 59772533) is (2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine.
What is the SMILES notation for (2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine?
The canonical SMILES for (2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine is CC[C@H]1CN(c2ncc(C3=NCCN3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine?
The InChIKey is SZMCRFYJEJVBBB-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34ClF3N6O/c1-2-21-18-36(26-24(28)15-20(16-34-26)25-32-9-10-33-25)13-14-37(21)22-7-11-35(12-8-22)17-19-3-5-23(6-4-19)38-27(29,30)31/h3-6,15-16,21-22H,2,7-14,17-18H2,1H3,(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine?
(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine has a molecular weight of 551.06 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine is sourced from PubChem (CID 59772533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).