N-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline

C21H28F3N3OS — CID 68970668

IUPACN-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline
SMILESC[C@H](CCN)N1CCC(C(Nc2ccc(OC(F)(F)F)cc2)c2ccsc2)CC1
InChIInChI=1S/C21H28F3N3OS/c1-15(6-10-25)27-11-7-16(8-12-27)20(17-9-13-29-14-17)26-18-2-4-19(5-3-18)28-21(22,23)24/h2-5,9,13-16,20,26H,6-8,10-12,25H2,1H3/t15-,20?/m1/s1
InChIKeyFXFXQEPGWUCUSA-IWPPFLRJSA-N
MW427.54 g/mol
LogP5.25
Rot. Bonds8

About N-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline

N-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline (PubChem CID 68970668) has the molecular formula C21H28F3N3OS and a molecular weight of 427.54 g/mol. Its IUPAC name is N-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline
PubChem CID68970668
Molecular FormulaC21H28F3N3OS
Molecular Weight427.54 g/mol
Exact Mass427.19
IUPAC NameN-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline
SMILESC[C@H](CCN)N1CCC(C(Nc2ccc(OC(F)(F)F)cc2)c2ccsc2)CC1
InChIInChI=1S/C21H28F3N3OS/c1-15(6-10-25)27-11-7-16(8-12-27)20(17-9-13-29-14-17)26-18-2-4-19(5-3-18)28-21(22,23)24/h2-5,9,13-16,20,26H,6-8,10-12,25H2,1H3/t15-,20?/m1/s1
InChIKeyFXFXQEPGWUCUSA-IWPPFLRJSA-N
XLogP5.25
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline (CID 68970668) is N-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline is C[C@H](CCN)N1CCC(C(Nc2ccc(OC(F)(F)F)cc2)c2ccsc2)CC1.
What is the InChIKey of N-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline?
The InChIKey is FXFXQEPGWUCUSA-IWPPFLRJSA-N. The full InChI is InChI=1S/C21H28F3N3OS/c1-15(6-10-25)27-11-7-16(8-12-27)20(17-9-13-29-14-17)26-18-2-4-19(5-3-18)28-21(22,23)24/h2-5,9,13-16,20,26H,6-8,10-12,25H2,1H3/t15-,20?/m1/s1.
What are the key properties of N-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline?
N-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline has a molecular weight of 427.54 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-thiophen-3-ylmethyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 68970668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).