5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C23H28ClF3N6O2 — CID 135386892

IUPAC5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(C(F)(F)F)CC4)ncc3Cl)ccc21
InChIInChI=1S/C23H28ClF3N6O2/c1-22(2,35)8-11-33-18-12-15(4-5-17(18)31(3)21(33)34)29-19-16(24)13-28-20(30-19)32-9-6-14(7-10-32)23(25,26)27/h4-5,12-14,35H,6-11H2,1-3H3,(H,28,29,30)
InChIKeyAAKFMQBEQHWBPW-UHFFFAOYSA-N
MW512.96 g/mol
LogP4.47
Rot. Bonds6

About 5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386892) has the molecular formula C23H28ClF3N6O2 and a molecular weight of 512.96 g/mol. Its IUPAC name is 5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386892
Molecular FormulaC23H28ClF3N6O2
Molecular Weight512.96 g/mol
Exact Mass512.19
IUPAC Name5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(C(F)(F)F)CC4)ncc3Cl)ccc21
InChIInChI=1S/C23H28ClF3N6O2/c1-22(2,35)8-11-33-18-12-15(4-5-17(18)31(3)21(33)34)29-19-16(24)13-28-20(30-19)32-9-6-14(7-10-32)23(25,26)27/h4-5,12-14,35H,6-11H2,1-3H3,(H,28,29,30)
InChIKeyAAKFMQBEQHWBPW-UHFFFAOYSA-N
XLogP4.47
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.96
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386892) is 5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(C(F)(F)F)CC4)ncc3Cl)ccc21.
What is the InChIKey of 5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is AAKFMQBEQHWBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N6O2/c1-22(2,35)8-11-33-18-12-15(4-5-17(18)31(3)21(33)34)29-19-16(24)13-28-20(30-19)32-9-6-14(7-10-32)23(25,26)27/h4-5,12-14,35H,6-11H2,1-3H3,(H,28,29,30).
What are the key properties of 5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 512.96 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).