N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide

C28H29F3N4O3 — CID 11444410

IUPACN-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide
SMILESC[C@H](CN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C28H29F3N4O3/c1-20(33-13-15-34(16-14-33)23-5-4-6-24-26(23)38-18-17-37-24)19-35(25-7-2-3-12-32-25)27(36)21-8-10-22(11-9-21)28(29,30)31/h2-12,20H,13-19H2,1H3/t20-/m1/s1
InChIKeyBQSSMLBFNCTWMP-HXUWFJFHSA-N
MW526.56 g/mol
LogP4.73
Rot. Bonds6

About N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide

N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 11444410) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID11444410
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC NameN-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide
SMILESC[C@H](CN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C28H29F3N4O3/c1-20(33-13-15-34(16-14-33)23-5-4-6-24-26(23)38-18-17-37-24)19-35(25-7-2-3-12-32-25)27(36)21-8-10-22(11-9-21)28(29,30)31/h2-12,20H,13-19H2,1H3/t20-/m1/s1
InChIKeyBQSSMLBFNCTWMP-HXUWFJFHSA-N
XLogP4.73
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide (CID 11444410) is N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide is C[C@H](CN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is BQSSMLBFNCTWMP-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-20(33-13-15-34(16-14-33)23-5-4-6-24-26(23)38-18-17-37-24)19-35(25-7-2-3-12-32-25)27(36)21-8-10-22(11-9-21)28(29,30)31/h2-12,20H,13-19H2,1H3/t20-/m1/s1.
What are the key properties of N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide?
N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 526.56 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11444410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).