5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one

C22H30F3N3O2 — CID 110201461

IUPAC5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)[C@@H]2CCCN2Cc2ccc(C(F)(F)F)cc2)CCCCCCN1
InChIInChI=1S/C22H30F3N3O2/c23-22(24,25)18-9-7-17(8-10-18)16-28-14-5-6-19(28)21(30)27-13-4-2-1-3-12-26-20(29)11-15-27/h7-10,19H,1-6,11-16H2,(H,26,29)/t19-/m0/s1
InChIKeyOLVLQSGXGNGXLO-IBGZPJMESA-N
MW425.50 g/mol
LogP3.58
Rot. Bonds3

About 5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one

5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201461) has the molecular formula C22H30F3N3O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110201461
Molecular FormulaC22H30F3N3O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)[C@@H]2CCCN2Cc2ccc(C(F)(F)F)cc2)CCCCCCN1
InChIInChI=1S/C22H30F3N3O2/c23-22(24,25)18-9-7-17(8-10-18)16-28-14-5-6-19(28)21(30)27-13-4-2-1-3-12-26-20(29)11-15-27/h7-10,19H,1-6,11-16H2,(H,26,29)/t19-/m0/s1
InChIKeyOLVLQSGXGNGXLO-IBGZPJMESA-N
XLogP3.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
CID 25113128
N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 25113617
N-benzyl-5-oxopyrrolidine-2-carboxamide
CID 3519775
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 10178009
Smac peptido-mimetic 1
CID 11200722
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-(1-phenylpropyl)propionamide
CID 11580945
N-Benzyl-3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-propionamide
CID 11645337
(R)-N-Benzyl-2-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 155213164
D-phenylalanyl-N-benzyl-L-prolinamide
CID 25113125
1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
CID 25113616

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one (CID 110201461) is 5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one is O=C1CCN(C(=O)[C@@H]2CCCN2Cc2ccc(C(F)(F)F)cc2)CCCCCCN1.
What is the InChIKey of 5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is OLVLQSGXGNGXLO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30F3N3O2/c23-22(24,25)18-9-7-17(8-10-18)16-28-14-5-6-19(28)21(30)27-13-4-2-1-3-12-26-20(29)11-15-27/h7-10,19H,1-6,11-16H2,(H,26,29)/t19-/m0/s1.
What are the key properties of 5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 425.50 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).