N-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate

C26H27F9N2O3 — CID 144912652

IUPACN-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1.O=CNCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H10F9NO.C9H17NO2/c18-15(19,20)12-2-9(7-27-8-28)1-10(3-12)11-4-13(16(21,22)23)6-14(5-11)17(24,25)26;1-9(2,3)12-8(11)10-6-4-5-7-10/h1-6,8H,7H2,(H,27,28);4-7H2,1-3H3
InChIKeyNBSUHRJCZMCPJO-UHFFFAOYSA-N
MW586.50 g/mol
LogP7.67
Rot. Bonds4

About N-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate

N-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate (PubChem CID 144912652) has the molecular formula C26H27F9N2O3 and a molecular weight of 586.50 g/mol. Its IUPAC name is N-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound NameN-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate
PubChem CID144912652
Molecular FormulaC26H27F9N2O3
Molecular Weight586.50 g/mol
Exact Mass586.19
IUPAC NameN-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1.O=CNCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H10F9NO.C9H17NO2/c18-15(19,20)12-2-9(7-27-8-28)1-10(3-12)11-4-13(16(21,22)23)6-14(5-11)17(24,25)26;1-9(2,3)12-8(11)10-6-4-5-7-10/h1-6,8H,7H2,(H,27,28);4-7H2,1-3H3
InChIKeyNBSUHRJCZMCPJO-UHFFFAOYSA-N
XLogP7.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.50
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid
CID 177206758
tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 123227667
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol
CID 145268921
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate
CID 89130592
tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate
CID 177213724
tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 129136164
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate
CID 58808114
tert-butyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-1-carboxylate
CID 86626634

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate?
The IUPAC name of N-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate (CID 144912652) is N-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate.
What is the SMILES notation for N-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate?
The canonical SMILES for N-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1.O=CNCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate?
The InChIKey is NBSUHRJCZMCPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F9NO.C9H17NO2/c18-15(19,20)12-2-9(7-27-8-28)1-10(3-12)11-4-13(16(21,22)23)6-14(5-11)17(24,25)26;1-9(2,3)12-8(11)10-6-4-5-7-10/h1-6,8H,7H2,(H,27,28);4-7H2,1-3H3.
What are the key properties of N-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate?
N-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate has a molecular weight of 586.50 g/mol, XLogP of 7.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 144912652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).