N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

C29H26F3N5O3 — CID 51361390

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C(c1ccnc2ccccc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C29H26F3N5O3/c30-29(31,32)19-5-8-26(34-18-19)36-11-13-37(14-12-36)27(22-9-10-33-23-4-2-1-3-21(22)23)28(38)35-20-6-7-24-25(17-20)40-16-15-39-24/h1-10,17-18,27H,11-16H2,(H,35,38)
InChIKeyZKKRJAYKXVBMAY-UHFFFAOYSA-N
MW549.55 g/mol
LogP4.92
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 51361390) has the molecular formula C29H26F3N5O3 and a molecular weight of 549.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
PubChem CID51361390
Molecular FormulaC29H26F3N5O3
Molecular Weight549.55 g/mol
Exact Mass549.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C(c1ccnc2ccccc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C29H26F3N5O3/c30-29(31,32)19-5-8-26(34-18-19)36-11-13-37(14-12-36)27(22-9-10-33-23-4-2-1-3-21(22)23)28(38)35-20-6-7-24-25(17-20)40-16-15-39-24/h1-10,17-18,27H,11-16H2,(H,35,38)
InChIKeyZKKRJAYKXVBMAY-UHFFFAOYSA-N
XLogP4.92
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 51361390) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is O=C(Nc1ccc2c(c1)OCCO2)C(c1ccnc2ccccc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The InChIKey is ZKKRJAYKXVBMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O3/c30-29(31,32)19-5-8-26(34-18-19)36-11-13-37(14-12-36)27(22-9-10-33-23-4-2-1-3-21(22)23)28(38)35-20-6-7-24-25(17-20)40-16-15-39-24/h1-10,17-18,27H,11-16H2,(H,35,38).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 549.55 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 51361390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).