tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate

C33H44F3N3O4 — CID 58591083

IUPACtert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate

SMILESCC(C)[C@H]1CN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1

InChIInChI=1S/C33H44F3N3O4/c1-23(2)28-22-38(30(25-9-7-6-8-10-25)26-11-13-27(14-12-26)42-33(34,35)36)19-20-39(28)29(40)21-24-15-17-37(18-16-24)31(41)43-32(3,4)5/h6-14,23-24,28,30H,15-22H2,1-5H3/t28-,30?/m1/s1

InChIKeyBQVULGRRJVBLSG-KFMIKNBQSA-N

MW603.73 g/mol

LogP6.88

Rot. Bonds7

About tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 58591083) has the molecular formula C33H44F3N3O4 and a molecular weight of 603.73 g/mol. Its IUPAC name is tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID	58591083
Molecular Formula	C33H44F3N3O4
Molecular Weight	603.73 g/mol
Exact Mass	603.33
IUPAC Name	tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate
SMILES	CC(C)[C@H]1CN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChI	InChI=1S/C33H44F3N3O4/c1-23(2)28-22-38(30(25-9-7-6-8-10-25)26-11-13-27(14-12-26)42-33(34,35)36)19-20-39(28)29(40)21-24-15-17-37(18-16-24)31(41)43-32(3,4)5/h6-14,23-24,28,30H,15-22H2,1-5H3/t28-,30?/m1/s1
InChIKey	BQVULGRRJVBLSG-KFMIKNBQSA-N
XLogP	6.88
TPSA	62.32 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate (CID 58591083) is tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate is CC(C)[C@H]1CN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CCN1C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is BQVULGRRJVBLSG-KFMIKNBQSA-N. The full InChI is InChI=1S/C33H44F3N3O4/c1-23(2)28-22-38(30(25-9-7-6-8-10-25)26-11-13-27(14-12-26)42-33(34,35)36)19-20-39(28)29(40)21-24-15-17-37(18-16-24)31(41)43-32(3,4)5/h6-14,23-24,28,30H,15-22H2,1-5H3/t28-,30?/m1/s1.

What are the key properties of tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 603.73 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58591083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).