[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide

C20H28ClF3N5O- — CID 162088372

IUPAC[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide
SMILESCN1CCC(N2CCN(C(=O)[C@H]([NH-])Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C20H28ClF3N5O/c1-27-4-2-14(3-5-27)28-6-8-29(9-7-28)19(30)17(25)12-13-10-15(20(22,23)24)18(26)16(21)11-13/h10-11,14,17,25H,2-9,12,26H2,1H3/q-1/t17-/m1/s1
InChIKeyZDGRZZLYBSBAIG-QGZVFWFLSA-N
MW446.93 g/mol
LogP3.14
Rot. Bonds4

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide (PubChem CID 162088372) has the molecular formula C20H28ClF3N5O- and a molecular weight of 446.93 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide.

Molecular Properties

Compound Name[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide
PubChem CID162088372
Molecular FormulaC20H28ClF3N5O-
Molecular Weight446.93 g/mol
Exact Mass446.19
IUPAC Name[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide
SMILESCN1CCC(N2CCN(C(=O)[C@H]([NH-])Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C20H28ClF3N5O/c1-27-4-2-14(3-5-27)28-6-8-29(9-7-28)19(30)17(25)12-13-10-15(20(22,23)24)18(26)16(21)11-13/h10-11,14,17,25H,2-9,12,26H2,1H3/q-1/t17-/m1/s1
InChIKeyZDGRZZLYBSBAIG-QGZVFWFLSA-N
XLogP3.14
TPSA76.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide?
The IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide (CID 162088372) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide.
What is the SMILES notation for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide?
The canonical SMILES for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide is CN1CCC(N2CCN(C(=O)[C@H]([NH-])Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide?
The InChIKey is ZDGRZZLYBSBAIG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28ClF3N5O/c1-27-4-2-14(3-5-27)28-6-8-29(9-7-28)19(30)17(25)12-13-10-15(20(22,23)24)18(26)16(21)11-13/h10-11,14,17,25H,2-9,12,26H2,1H3/q-1/t17-/m1/s1.
What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide?
[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide has a molecular weight of 446.93 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide is sourced from PubChem (CID 162088372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).