(2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone

C26H32ClF3N4O2 — CID 10119016

IUPAC(2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESC[C@H]1CN(C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CCN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H32ClF3N4O2/c1-18-16-34(15-14-33(18)17-19-6-8-20(9-7-19)36-26(28,29)30)25(2)10-12-32(13-11-25)24(35)23-21(27)4-3-5-22(23)31/h3-9,18H,10-17,31H2,1-2H3/t18-/m0/s1
InChIKeyYYNPTNDHIYAECJ-SFHVURJKSA-N
MW525.02 g/mol
LogP5.02
Rot. Bonds5

About (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone

(2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 10119016) has the molecular formula C26H32ClF3N4O2 and a molecular weight of 525.02 g/mol. Its IUPAC name is (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID10119016
Molecular FormulaC26H32ClF3N4O2
Molecular Weight525.02 g/mol
Exact Mass524.22
IUPAC Name(2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESC[C@H]1CN(C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CCN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H32ClF3N4O2/c1-18-16-34(15-14-33(18)17-19-6-8-20(9-7-19)36-26(28,29)30)25(2)10-12-32(13-11-25)24(35)23-21(27)4-3-5-22(23)31/h3-9,18H,10-17,31H2,1-2H3/t18-/m0/s1
InChIKeyYYNPTNDHIYAECJ-SFHVURJKSA-N
XLogP5.02
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.02
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 10119016) is (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone is C[C@H]1CN(C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CCN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is YYNPTNDHIYAECJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32ClF3N4O2/c1-18-16-34(15-14-33(18)17-19-6-8-20(9-7-19)36-26(28,29)30)25(2)10-12-32(13-11-25)24(35)23-21(27)4-3-5-22(23)31/h3-9,18H,10-17,31H2,1-2H3/t18-/m0/s1.
What are the key properties of (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone?
(2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 525.02 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10119016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).