tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate

C20H23F3N4O3 — CID 86896807

IUPACtert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C20H23F3N4O3/c1-19(2,3)30-18(29)24-14-8-10-26(12-14)17(28)13-4-6-15(7-5-13)27-11-9-16(25-27)20(21,22)23/h4-7,9,11,14H,8,10,12H2,1-3H3,(H,24,29)
InChIKeyYPFZISMDADERJC-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate (PubChem CID 86896807) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate
PubChem CID86896807
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Nametert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C20H23F3N4O3/c1-19(2,3)30-18(29)24-14-8-10-26(12-14)17(28)13-4-6-15(7-5-13)27-11-9-16(25-27)20(21,22)23/h4-7,9,11,14H,8,10,12H2,1-3H3,(H,24,29)
InChIKeyYPFZISMDADERJC-UHFFFAOYSA-N
XLogP3.63
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
CID 166934663
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate
CID 170590095
methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate
CID 124575994
tert-butyl N-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]carbamate
CID 55736386
tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate
CID 144504426
tert-butyl N-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 71634241
N-(oxan-4-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 71937523
3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid
CID 119256662
tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate
CID 68737369
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate
CID 171905736

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate (CID 86896807) is tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)C1.
What is the InChIKey of tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is YPFZISMDADERJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-19(2,3)30-18(29)24-14-8-10-26(12-14)17(28)13-4-6-15(7-5-13)27-11-9-16(25-27)20(21,22)23/h4-7,9,11,14H,8,10,12H2,1-3H3,(H,24,29).
What are the key properties of tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 424.42 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86896807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).