2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide

C15H17F3N4O — CID 129381583

IUPAC2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
SMILESN#Cc1ccc(NCC(=O)N[C@H]2CCN(CC(F)(F)F)C2)cc1
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)10-22-6-5-13(9-22)21-14(23)8-20-12-3-1-11(7-19)2-4-12/h1-4,13,20H,5-6,8-10H2,(H,21,23)/t13-/m0/s1
InChIKeyMSDICJPFZNDONS-ZDUSSCGKSA-N
MW326.32 g/mol
LogP1.72
Rot. Bonds5

About 2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide

2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide (PubChem CID 129381583) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
PubChem CID129381583
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
SMILESN#Cc1ccc(NCC(=O)N[C@H]2CCN(CC(F)(F)F)C2)cc1
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)10-22-6-5-13(9-22)21-14(23)8-20-12-3-1-11(7-19)2-4-12/h1-4,13,20H,5-6,8-10H2,(H,21,23)/t13-/m0/s1
InChIKeyMSDICJPFZNDONS-ZDUSSCGKSA-N
XLogP1.72
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyanoanilino)-N-[2-[[2-(4-cyanoanilino)acetyl]amino]cyclopentyl]acetamide
CID 166192867
6-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
CID 129368242
3-(5-chlorothiophen-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 94824818
4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile
CID 126832113
2-(4-cyanophenyl)-N-(1-ethylpiperidin-3-yl)acetamide
CID 62404425
1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524
2-anilino-N-(1-ethylpiperidin-3-yl)acetamide
CID 61171381
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 94764478
tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 167448349
1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49111082
3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboxamide
CID 60606505

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide (CID 129381583) is 2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide is N#Cc1ccc(NCC(=O)N[C@H]2CCN(CC(F)(F)F)C2)cc1.
What is the InChIKey of 2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
The InChIKey is MSDICJPFZNDONS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17F3N4O/c16-15(17,18)10-22-6-5-13(9-22)21-14(23)8-20-12-3-1-11(7-19)2-4-12/h1-4,13,20H,5-6,8-10H2,(H,21,23)/t13-/m0/s1.
What are the key properties of 2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 326.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 129381583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).