N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide

C34H31F3N4O5 — CID 11527446

IUPACN-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccc(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)nc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C34H31F3N4O5/c35-34(36,37)26-7-5-25(6-8-26)33(43)39-27-9-13-31(38-20-27)46-28-10-1-23(2-11-28)4-14-32(42)41-17-15-40(16-18-41)21-24-3-12-29-30(19-24)45-22-44-29/h1-3,5-13,19-20H,4,14-18,21-22H2,(H,39,43)
InChIKeyIPVQHBSBOMALEV-UHFFFAOYSA-N
MW632.64 g/mol
LogP6.15
Rot. Bonds9

About N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide

N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 11527446) has the molecular formula C34H31F3N4O5 and a molecular weight of 632.64 g/mol. Its IUPAC name is N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID11527446
Molecular FormulaC34H31F3N4O5
Molecular Weight632.64 g/mol
Exact Mass632.22
IUPAC NameN-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccc(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)nc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C34H31F3N4O5/c35-34(36,37)26-7-5-25(6-8-26)33(43)39-27-9-13-31(38-20-27)46-28-10-1-23(2-11-28)4-14-32(42)41-17-15-40(16-18-41)21-24-3-12-29-30(19-24)45-22-44-29/h1-3,5-13,19-20H,4,14-18,21-22H2,(H,39,43)
InChIKeyIPVQHBSBOMALEV-UHFFFAOYSA-N
XLogP6.15
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.64
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid pyridin-4-ylmethyl ester
CID 9803328
(R)-3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid pyridin-4-ylmethyl ester
CID 9954942
N-(3-(4-(piperonyl)piperazin-1-yl)propyl) isonicotinamide
CID 127027739
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 127041966
N-(3-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 651992
N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl}-1,3-benzodioxole-5-carboxamide
CID 3236983
N-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl}-1,3-benzodioxole-5-carboxamide
CID 3239264
N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 3241850
N-(2-(4-(4-Fluorophenyl)piperazin-1-yl)-2-(pyridin-3-yl)ethyl)benzo[d][1,3]dioxole-5-carboxamide
CID 3243246
N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 3244817
(S)-3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid pyridin-4-ylmethyl ester
CID 11293623
3-Benzo[1,3]dioxol-5-yl-2-(pyridine-3-carbonyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 44358477

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 11527446) is N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccc(Oc2ccc(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)nc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is IPVQHBSBOMALEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N4O5/c35-34(36,37)26-7-5-25(6-8-26)33(43)39-27-9-13-31(38-20-27)46-28-10-1-23(2-11-28)4-14-32(42)41-17-15-40(16-18-41)21-24-3-12-29-30(19-24)45-22-44-29/h1-3,5-13,19-20H,4,14-18,21-22H2,(H,39,43).
What are the key properties of N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 632.64 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11527446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).