tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate

C21H29Cl2F3N2O2 — CID 68654879

IUPACtert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESC[C@H](NCCC1(c2ccc(Cl)c(Cl)c2)CCCN(C(=O)OC(C)(C)C)C1)C(F)(F)F
InChIInChI=1S/C21H29Cl2F3N2O2/c1-14(21(24,25)26)27-10-9-20(15-6-7-16(22)17(23)12-15)8-5-11-28(13-20)18(29)30-19(2,3)4/h6-7,12,14,27H,5,8-11,13H2,1-4H3/t14-,20?/m0/s1
InChIKeyPNZRKKMKQJNZMD-PVCZSOGJSA-N
MW469.38 g/mol
LogP6.19
Rot. Bonds5

About tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 68654879) has the molecular formula C21H29Cl2F3N2O2 and a molecular weight of 469.38 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID68654879
Molecular FormulaC21H29Cl2F3N2O2
Molecular Weight469.38 g/mol
Exact Mass468.16
IUPAC Nametert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESC[C@H](NCCC1(c2ccc(Cl)c(Cl)c2)CCCN(C(=O)OC(C)(C)C)C1)C(F)(F)F
InChIInChI=1S/C21H29Cl2F3N2O2/c1-14(21(24,25)26)27-10-9-20(15-6-7-16(22)17(23)12-15)8-5-11-28(13-20)18(29)30-19(2,3)4/h6-7,12,14,27H,5,8-11,13H2,1-4H3/t14-,20?/m0/s1
InChIKeyPNZRKKMKQJNZMD-PVCZSOGJSA-N
XLogP6.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.38
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate (CID 68654879) is tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate is C[C@H](NCCC1(c2ccc(Cl)c(Cl)c2)CCCN(C(=O)OC(C)(C)C)C1)C(F)(F)F.
What is the InChIKey of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is PNZRKKMKQJNZMD-PVCZSOGJSA-N. The full InChI is InChI=1S/C21H29Cl2F3N2O2/c1-14(21(24,25)26)27-10-9-20(15-6-7-16(22)17(23)12-15)8-5-11-28(13-20)18(29)30-19(2,3)4/h6-7,12,14,27H,5,8-11,13H2,1-4H3/t14-,20?/m0/s1.
What are the key properties of tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 469.38 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68654879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).