(2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride

C29H35Cl2F3N6O2 — CID 71585367

IUPAC(2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride
SMILESCC(C)c1noc(N2CCC([C@H](C)Oc3ccc4c(c3)nc3n4C[C@H](N)[C@@H](c4cc(F)c(F)cc4F)C3)CC2)n1.Cl.Cl
InChIInChI=1S/C29H33F3N6O2.2ClH/c1-15(2)28-35-29(40-36-28)37-8-6-17(7-9-37)16(3)39-18-4-5-26-25(10-18)34-27-12-20(24(33)14-38(26)27)19-11-22(31)23(32)13-21(19)30;;/h4-5,10-11,13,15-17,20,24H,6-9,12,14,33H2,1-3H3;2*1H/t16-,20+,24-;;/m0../s1
InChIKeyUBKMLDZBEOOQQB-TWZWLZKLSA-N
MW627.54 g/mol
LogP6.15
Rot. Bonds6

About (2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride

(2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride (PubChem CID 71585367) has the molecular formula C29H35Cl2F3N6O2 and a molecular weight of 627.54 g/mol. Its IUPAC name is (2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride.

Molecular Properties

Compound Name(2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride
PubChem CID71585367
Molecular FormulaC29H35Cl2F3N6O2
Molecular Weight627.54 g/mol
Exact Mass626.22
IUPAC Name(2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride
SMILESCC(C)c1noc(N2CCC([C@H](C)Oc3ccc4c(c3)nc3n4C[C@H](N)[C@@H](c4cc(F)c(F)cc4F)C3)CC2)n1.Cl.Cl
InChIInChI=1S/C29H33F3N6O2.2ClH/c1-15(2)28-35-29(40-36-28)37-8-6-17(7-9-37)16(3)39-18-4-5-26-25(10-18)34-27-12-20(24(33)14-38(26)27)19-11-22(31)23(32)13-21(19)30;;/h4-5,10-11,13,15-17,20,24H,6-9,12,14,33H2,1-3H3;2*1H/t16-,20+,24-;;/m0../s1
InChIKeyUBKMLDZBEOOQQB-TWZWLZKLSA-N
XLogP6.15
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.54
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride?
The IUPAC name of (2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride (CID 71585367) is (2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride.
What is the SMILES notation for (2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride?
The canonical SMILES for (2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride is CC(C)c1noc(N2CCC([C@H](C)Oc3ccc4c(c3)nc3n4C[C@H](N)[C@@H](c4cc(F)c(F)cc4F)C3)CC2)n1.Cl.Cl.
What is the InChIKey of (2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride?
The InChIKey is UBKMLDZBEOOQQB-TWZWLZKLSA-N. The full InChI is InChI=1S/C29H33F3N6O2.2ClH/c1-15(2)28-35-29(40-36-28)37-8-6-17(7-9-37)16(3)39-18-4-5-26-25(10-18)34-27-12-20(24(33)14-38(26)27)19-11-22(31)23(32)13-21(19)30;;/h4-5,10-11,13,15-17,20,24H,6-9,12,14,33H2,1-3H3;2*1H/t16-,20+,24-;;/m0../s1.
What are the key properties of (2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride?
(2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride has a molecular weight of 627.54 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-7-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;dihydrochloride is sourced from PubChem (CID 71585367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).