[4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate

C26H29F3N4O5 — CID 70093836

IUPAC[4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCC(NC(=O)Cc1ccc(OC(=O)C(F)(F)F)cc1)C(=O)N1CCCC1C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C26H29F3N4O5/c1-16(32-22(34)13-17-8-10-20(11-9-17)38-25(37)26(27,28)29)24(36)33-12-2-3-21(33)23(35)31-15-19-6-4-18(14-30)5-7-19/h4-11,16,21H,2-3,12-15,30H2,1H3,(H,31,35)(H,32,34)
InChIKeyGEDIQVRPTRMVMF-UHFFFAOYSA-N
MW534.54 g/mol
LogP1.97
Rot. Bonds9

About [4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate

[4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 70093836) has the molecular formula C26H29F3N4O5 and a molecular weight of 534.54 g/mol. Its IUPAC name is [4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID70093836
Molecular FormulaC26H29F3N4O5
Molecular Weight534.54 g/mol
Exact Mass534.21
IUPAC Name[4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCC(NC(=O)Cc1ccc(OC(=O)C(F)(F)F)cc1)C(=O)N1CCCC1C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C26H29F3N4O5/c1-16(32-22(34)13-17-8-10-20(11-9-17)38-25(37)26(27,28)29)24(36)33-12-2-3-21(33)23(35)31-15-19-6-4-18(14-30)5-7-19/h4-11,16,21H,2-3,12-15,30H2,1H3,(H,31,35)(H,32,34)
InChIKeyGEDIQVRPTRMVMF-UHFFFAOYSA-N
XLogP1.97
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94592974
tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 70098255
(2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide
CID 141284747
tert-butyl N-[1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123579625
N-benzyl-1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxamide
CID 110625860
tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 174657045
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
ethyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53361915
N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385944
1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 123926740
(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 53361810
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate (CID 70093836) is [4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate is CC(NC(=O)Cc1ccc(OC(=O)C(F)(F)F)cc1)C(=O)N1CCCC1C(=O)NCc1ccc(CN)cc1.
What is the InChIKey of [4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is GEDIQVRPTRMVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O5/c1-16(32-22(34)13-17-8-10-20(11-9-17)38-25(37)26(27,28)29)24(36)33-12-2-3-21(33)23(35)31-15-19-6-4-18(14-30)5-7-19/h4-11,16,21H,2-3,12-15,30H2,1H3,(H,31,35)(H,32,34).
What are the key properties of [4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate?
[4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 534.54 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[1-[2-[[4-(aminomethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 70093836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).