[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C23H27ClF3N3O3 — CID 27809649

IUPAC[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C23H27ClF3N3O3/c1-15(2)6-11-33-21-18(24)12-16(13-19(21)32-3)22(31)30-9-7-29(8-10-30)20-5-4-17(14-28-20)23(25,26)27/h4-5,12-15H,6-11H2,1-3H3
InChIKeyPYYGYSOUAVYGOW-UHFFFAOYSA-N
MW485.93 g/mol
LogP5.15
Rot. Bonds7

About [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 27809649) has the molecular formula C23H27ClF3N3O3 and a molecular weight of 485.93 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID27809649
Molecular FormulaC23H27ClF3N3O3
Molecular Weight485.93 g/mol
Exact Mass485.17
IUPAC Name[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C23H27ClF3N3O3/c1-15(2)6-11-33-21-18(24)12-16(13-19(21)32-3)22(31)30-9-7-29(8-10-30)20-5-4-17(14-28-20)23(25,26)27/h4-5,12-15H,6-11H2,1-3H3
InChIKeyPYYGYSOUAVYGOW-UHFFFAOYSA-N
XLogP5.15
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46692408
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628505
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777676
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759581
[3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55980714
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55740411
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 60588791
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113443
(2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid
CID 129468827

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 27809649) is [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(Cl)c1OCCC(C)C.
What is the InChIKey of [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is PYYGYSOUAVYGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N3O3/c1-15(2)6-11-33-21-18(24)12-16(13-19(21)32-3)22(31)30-9-7-29(8-10-30)20-5-4-17(14-28-20)23(25,26)27/h4-5,12-15H,6-11H2,1-3H3.
What are the key properties of [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 485.93 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 27809649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).