tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate

C21H24F6N4O3 — CID 141470504

IUPACtert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CC(c2ccc(C#N)c(C(F)(F)F)c2)[C@H](C(F)(F)F)N1
InChIInChI=1S/C21H24F6N4O3/c1-19(2,3)34-18(33)30-7-6-29-17(32)15-9-13(16(31-15)21(25,26)27)11-4-5-12(10-28)14(8-11)20(22,23)24/h4-5,8,13,15-16,31H,6-7,9H2,1-3H3,(H,29,32)(H,30,33)/t13?,15-,16+/m0/s1
InChIKeyDMIDTEBSSAHRIC-PXWJKWRZSA-N
MW494.44 g/mol
LogP3.59
Rot. Bonds5

About tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate (PubChem CID 141470504) has the molecular formula C21H24F6N4O3 and a molecular weight of 494.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate
PubChem CID141470504
Molecular FormulaC21H24F6N4O3
Molecular Weight494.44 g/mol
Exact Mass494.18
IUPAC Nametert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CC(c2ccc(C#N)c(C(F)(F)F)c2)[C@H](C(F)(F)F)N1
InChIInChI=1S/C21H24F6N4O3/c1-19(2,3)34-18(33)30-7-6-29-17(32)15-9-13(16(31-15)21(25,26)27)11-4-5-12(10-28)14(8-11)20(22,23)24/h4-5,8,13,15-16,31H,6-7,9H2,1-3H3,(H,29,32)(H,30,33)/t13?,15-,16+/m0/s1
InChIKeyDMIDTEBSSAHRIC-PXWJKWRZSA-N
XLogP3.59
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-N-(3-cyanophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470511
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470240
4-[(2R,5S)-5-[4-(2-cyanoethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470215
4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470131
4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470172
2-[4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]phenyl]acetamide
CID 141470325
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491341
4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470289
5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile
CID 141470526
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
CID 163399584
4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470293
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate (CID 141470504) is tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CC(c2ccc(C#N)c(C(F)(F)F)c2)[C@H](C(F)(F)F)N1.
What is the InChIKey of tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is DMIDTEBSSAHRIC-PXWJKWRZSA-N. The full InChI is InChI=1S/C21H24F6N4O3/c1-19(2,3)34-18(33)30-7-6-29-17(32)15-9-13(16(31-15)21(25,26)27)11-4-5-12(10-28)14(8-11)20(22,23)24/h4-5,8,13,15-16,31H,6-7,9H2,1-3H3,(H,29,32)(H,30,33)/t13?,15-,16+/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 494.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 141470504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).