1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethoxy-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one

C27H23ClF3N5O2 — CID 9807361

IUPAC1-(3-chlorophenyl)-4-[[3-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]imidazol-4-yl]methyl]piperazin-2-one
SMILESC1CN(C(=O)CN1CC2=CN=CN2CC3=CN=C(C=C3)C4=CC=C(C=C4)OC(F)(F)F)C5=CC(=CC=C5)Cl
InChIInChI=1S/C27H23ClF3N5O2/c28-21-2-1-3-22(12-21)36-11-10-34(17-26(36)37)16-23-14-32-18-35(23)15-19-4-9-25(33-13-19)20-5-7-24(8-6-20)38-27(29,30)31/h1-9,12-14,18H,10-11,15-17H2
InChIKeyUUVHQULSIKGMES-UHFFFAOYSA-N
MW541.90 g/mol
LogP4.70
Rot. Bonds7

About 1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethoxy-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one

1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethoxy-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one (PubChem CID 9807361) has the molecular formula C27H23ClF3N5O2 and a molecular weight of 541.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[[3-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]imidazol-4-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethoxy-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one
PubChem CID9807361
Molecular FormulaC27H23ClF3N5O2
Molecular Weight541.90 g/mol
Exact Mass541.15
IUPAC Name1-(3-chlorophenyl)-4-[[3-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]imidazol-4-yl]methyl]piperazin-2-one
SMILESC1CN(C(=O)CN1CC2=CN=CN2CC3=CN=C(C=C3)C4=CC=C(C=C4)OC(F)(F)F)C5=CC(=CC=C5)Cl
InChIInChI=1S/C27H23ClF3N5O2/c28-21-2-1-3-22(12-21)36-11-10-34(17-26(36)37)16-23-14-32-18-35(23)15-19-4-9-25(33-13-19)20-5-7-24(8-6-20)38-27(29,30)31/h1-9,12-14,18H,10-11,15-17H2
InChIKeyUUVHQULSIKGMES-UHFFFAOYSA-N
XLogP4.70
TPSA63.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity784

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.90
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Telacebec
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Cambritaxestat
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(5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 165416318
2-(6,8-Dichloro-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl)-N-methyl-N-phenylacetamide
CID 24945828
1-(3-Chlorophenyl)-4-[2-[3-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]piperazin-2-one
CID 9916011
1-(3-Chlorophenyl)-4-[[3-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 9872396
1-(3-Chlorophenyl)-4-[1-[2'-methoxy-4'-(trifluoromethyl)-4-biphenylylmethyl]-1H-imidazole-5-ylmethyl]piperazine-2-one
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4-{5-[4-(3-Chloro-phenyl)-3-oxo-piperazin-1-ylmethyl]-imidazol-1-ylmethyl}-2-(pyridin-3-yloxy)-benzonitrile
CID 10117731
2-(4-Chloro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 18536627
6-chloro-2-ethyl-N-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53466897
2-[4-(4-Ethoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71585718
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethoxy-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one?
The IUPAC name of 1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethoxy-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one (CID 9807361) is 1-(3-chlorophenyl)-4-[[3-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]imidazol-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for 1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethoxy-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one?
The canonical SMILES for 1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethoxy-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one is C1CN(C(=O)CN1CC2=CN=CN2CC3=CN=C(C=C3)C4=CC=C(C=C4)OC(F)(F)F)C5=CC(=CC=C5)Cl.
What is the InChIKey of 1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethoxy-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one?
The InChIKey is UUVHQULSIKGMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O2/c28-21-2-1-3-22(12-21)36-11-10-34(17-26(36)37)16-23-14-32-18-35(23)15-19-4-9-25(33-13-19)20-5-7-24(8-6-20)38-27(29,30)31/h1-9,12-14,18H,10-11,15-17H2.
What are the key properties of 1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethoxy-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one?
1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethoxy-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one has a molecular weight of 541.90 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethoxy-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one is sourced from PubChem (CID 9807361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).