N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide

C23H23ClF3N3O4 — CID 167750852

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C23H23ClF3N3O4/c1-14(21(31)28-17-12-15(23(25,26)27)6-7-16(17)24)29-8-10-30(11-9-29)22(32)20-13-33-18-4-2-3-5-19(18)34-20/h2-7,12,14,20H,8-11,13H2,1H3,(H,28,31)
InChIKeyNQTJJBRSJMEGGG-UHFFFAOYSA-N
MW497.90 g/mol
LogP3.67
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide (PubChem CID 167750852) has the molecular formula C23H23ClF3N3O4 and a molecular weight of 497.90 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide
PubChem CID167750852
Molecular FormulaC23H23ClF3N3O4
Molecular Weight497.90 g/mol
Exact Mass497.13
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C23H23ClF3N3O4/c1-14(21(31)28-17-12-15(23(25,26)27)6-7-16(17)24)29-8-10-30(11-9-29)22(32)20-13-33-18-4-2-3-5-19(18)34-20/h2-7,12,14,20H,8-11,13H2,1H3,(H,28,31)
InChIKeyNQTJJBRSJMEGGG-UHFFFAOYSA-N
XLogP3.67
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.90
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
CID 34897079
(2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
CID 34897028
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
CID 32712835
(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 30720356
(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 30924380
methyl N-[(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanoyl]carbamate
CID 8687776
(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
CID 9357159
ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 8772806
3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 42898135
(2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide
CID 8710984
(3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7996245
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(1-phenylpropan-2-yl)piperazin-1-yl]methanone
CID 134109844

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide (CID 167750852) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide is CC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide?
The InChIKey is NQTJJBRSJMEGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O4/c1-14(21(31)28-17-12-15(23(25,26)27)6-7-16(17)24)29-8-10-30(11-9-29)22(32)20-13-33-18-4-2-3-5-19(18)34-20/h2-7,12,14,20H,8-11,13H2,1H3,(H,28,31).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide has a molecular weight of 497.90 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 167750852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).