N-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide

C23H34F3N3O — CID 175825092

IUPACN-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide
SMILES[2H]N1CCN(C(CC2CC2)c2ccc([C@H](C)NC(=O)C(F)(F)F)cc2)CC1C(C)(C)C
InChIInChI=1S/C23H34F3N3O/c1-15(28-21(30)23(24,25)26)17-7-9-18(10-8-17)19(13-16-5-6-16)29-12-11-27-20(14-29)22(2,3)4/h7-10,15-16,19-20,27H,5-6,11-14H2,1-4H3,(H,28,30)/t15-,19?,20?/m0/s1/i/hD
InChIKeyRHQATOYVNNHQIJ-QBLHUZDHSA-N
MW426.55 g/mol
LogP4.59
Rot. Bonds6

About N-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide

N-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 175825092) has the molecular formula C23H34F3N3O and a molecular weight of 426.55 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID175825092
Molecular FormulaC23H34F3N3O
Molecular Weight426.55 g/mol
Exact Mass426.27
IUPAC NameN-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide
SMILES[2H]N1CCN(C(CC2CC2)c2ccc([C@H](C)NC(=O)C(F)(F)F)cc2)CC1C(C)(C)C
InChIInChI=1S/C23H34F3N3O/c1-15(28-21(30)23(24,25)26)17-7-9-18(10-8-17)19(13-16-5-6-16)29-12-11-27-20(14-29)22(2,3)4/h7-10,15-16,19-20,27H,5-6,11-14H2,1-4H3,(H,28,30)/t15-,19?,20?/m0/s1/i/hD
InChIKeyRHQATOYVNNHQIJ-QBLHUZDHSA-N
XLogP4.59
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide (CID 175825092) is N-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide is [2H]N1CCN(C(CC2CC2)c2ccc([C@H](C)NC(=O)C(F)(F)F)cc2)CC1C(C)(C)C.
What is the InChIKey of N-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is RHQATOYVNNHQIJ-QBLHUZDHSA-N. The full InChI is InChI=1S/C23H34F3N3O/c1-15(28-21(30)23(24,25)26)17-7-9-18(10-8-17)19(13-16-5-6-16)29-12-11-27-20(14-29)22(2,3)4/h7-10,15-16,19-20,27H,5-6,11-14H2,1-4H3,(H,28,30)/t15-,19?,20?/m0/s1/i/hD.
What are the key properties of N-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide?
N-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 426.55 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-(3-tert-butyl-4-deuteriopiperazin-1-yl)-2-cyclopropylethyl]phenyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 175825092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).