5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one

C26H27ClF3N5O2 — CID 10280201

IUPAC5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCN(CC(O)Cn3ccc(-c4ccc(C(F)(F)F)cc4)n3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C26H27ClF3N5O2/c1-32-24-14-19(27)6-7-23(24)35(25(32)37)20-8-11-33(12-9-20)15-21(36)16-34-13-10-22(31-34)17-2-4-18(5-3-17)26(28,29)30/h2-7,10,13-14,20-21,36H,8-9,11-12,15-16H2,1H3
InChIKeyUKURRVCEAVIUAC-UHFFFAOYSA-N
MW533.98 g/mol
LogP4.57
Rot. Bonds6

About 5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one

5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (PubChem CID 10280201) has the molecular formula C26H27ClF3N5O2 and a molecular weight of 533.98 g/mol. Its IUPAC name is 5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
PubChem CID10280201
Molecular FormulaC26H27ClF3N5O2
Molecular Weight533.98 g/mol
Exact Mass533.18
IUPAC Name5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCN(CC(O)Cn3ccc(-c4ccc(C(F)(F)F)cc4)n3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C26H27ClF3N5O2/c1-32-24-14-19(27)6-7-23(24)35(25(32)37)20-8-11-33(12-9-20)15-21(36)16-34-13-10-22(31-34)17-2-4-18(5-3-17)26(28,29)30/h2-7,10,13-14,20-21,36H,8-9,11-12,15-16H2,1H3
InChIKeyUKURRVCEAVIUAC-UHFFFAOYSA-N
XLogP4.57
TPSA68.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.98
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Jnj-10329670
CID 10168449
1-(1-{3-[5-Acetyl-3-(4-trifluoromethyl-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxy-propyl}-piperidin-4-yl)-1,3-dihydro-benzoimidazol-2-one
CID 10121038
5-Chloro-3-(1-{2-hydroxy-3-[5-methanesulfonyl-3-(4-trifluoromethyl-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-propyl}-piperidin-4-yl)-1-methyl-1,3-dihydro-benzoimidazol-2-one
CID 10168654
1-(1-{3-[5-Acetyl-3-(4-trifluoromethyl-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxy-propyl}-piperidin-4-yl)-3-methyl-1,3-dihydro-benzoimidazol-2-one
CID 22293600
1-(1-{3-[5-Acetyl-3-(4-chloro-3-methyl-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxy-propyl}-piperidin-4-yl)-3-butyl-1,3-dihydro-benzoimidazol-2-one
CID 22293642
1-(1-{3-[5-Acetyl-3-(4-chloro-3-methyl-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxy-propyl}-piperidin-4-yl)-3-ethyl-1,3-dihydro-benzoimidazol-2-one
CID 22293646
1-(1-{3-[5-Acetyl-3-(4-chloro-3-methyl-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxy-propyl}-piperidin-4-yl)-3-methyl-1,3-dihydro-benzoimidazol-2-one
CID 22293808
6-Chloro-1-(1-{2-hydroxy-3-[5-methanesulfonyl-3-(4-trifluoromethyl-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-propyl}-piperidin-4-yl)-1,3-dihydro-benzoimidazol-2-one
CID 22293823
1-(1-{3-[5-Acetyl-3-(4-chloro-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxy-propyl}-piperidin-4-yl)-1,3-dihydro-benzoimidazol-2-one
CID 22293838
1-(1-{3-[5-Acetyl-3-(4-chloro-3-methyl-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxy-propyl}-piperidin-4-yl)-3-isopropyl-1,3-dihydro-benzoimidazol-2-one
CID 22293860
1-(1-{3-[5-Acetyl-3-(4-chloro-3-methyl-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxy-propyl}-piperidin-4-yl)-3-(2,2,2-trifluoro-ethyl)-1,3-dihydro-benzoimidazol-2-one
CID 22293895
(S)-1-(1-{3-[5-Acetyl-3-(4-chloro-3-methyl-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxy-propyl]-piperidin-4-yl)-6-chloro-1,3-dihydro-benzoimidazol-2-one
CID 44390016

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The IUPAC name of 5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (CID 10280201) is 5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(C2CCN(CC(O)Cn3ccc(-c4ccc(C(F)(F)F)cc4)n3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The InChIKey is UKURRVCEAVIUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O2/c1-32-24-14-19(27)6-7-23(24)35(25(32)37)20-8-11-33(12-9-20)15-21(36)16-34-13-10-22(31-34)17-2-4-18(5-3-17)26(28,29)30/h2-7,10,13-14,20-21,36H,8-9,11-12,15-16H2,1H3.
What are the key properties of 5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one has a molecular weight of 533.98 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 10280201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).