tert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde

C30H40F3N3O4 — CID 142157073

IUPACtert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde
SMILESC=O.Cc1ccccc1C(=O)N(C)CCCC(c1ccccc1C(F)(F)F)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H38F3N3O3.CH2O/c1-21-11-6-7-12-22(21)26(36)33(5)16-10-15-25(23-13-8-9-14-24(23)29(30,31)32)34-17-19-35(20-18-34)27(37)38-28(2,3)4;1-2/h6-9,11-14,25H,10,15-20H2,1-5H3;1H2
InChIKeyNMGJCJOLYCRKHD-UHFFFAOYSA-N
MW563.66 g/mol
LogP5.98
Rot. Bonds7

About tert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde

tert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde (PubChem CID 142157073) has the molecular formula C30H40F3N3O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde.

Molecular Properties

Compound Nametert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde
PubChem CID142157073
Molecular FormulaC30H40F3N3O4
Molecular Weight563.66 g/mol
Exact Mass563.30
IUPAC Nametert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde
SMILESC=O.Cc1ccccc1C(=O)N(C)CCCC(c1ccccc1C(F)(F)F)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H38F3N3O3.CH2O/c1-21-11-6-7-12-22(21)26(36)33(5)16-10-15-25(23-13-8-9-14-24(23)29(30,31)32)34-17-19-35(20-18-34)27(37)38-28(2,3)4;1-2/h6-9,11-14,25H,10,15-20H2,1-5H3;1H2
InChIKeyNMGJCJOLYCRKHD-UHFFFAOYSA-N
XLogP5.98
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 58786604
tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 58786608
tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate
CID 142156946
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 104933462
tert-butyl 4-[2-(dipropylamino)-1-phenylethyl]piperazine-1-carboxylate
CID 58786483
tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 58646901
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-[2-amino-1-(furan-2-yl)ethyl]piperazine-1-carboxylate
CID 82020206
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58817540
2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid
CID 142252074

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde?
The IUPAC name of tert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde (CID 142157073) is tert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde.
What is the SMILES notation for tert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde?
The canonical SMILES for tert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde is C=O.Cc1ccccc1C(=O)N(C)CCCC(c1ccccc1C(F)(F)F)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde?
The InChIKey is NMGJCJOLYCRKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N3O3.CH2O/c1-21-11-6-7-12-22(21)26(36)33(5)16-10-15-25(23-13-8-9-14-24(23)29(30,31)32)34-17-19-35(20-18-34)27(37)38-28(2,3)4;1-2/h6-9,11-14,25H,10,15-20H2,1-5H3;1H2.
What are the key properties of tert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde?
tert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde has a molecular weight of 563.66 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde is sourced from PubChem (CID 142157073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).