(2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid

C17H18F6N4O5 — CID 154511731

IUPAC(2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(c1ccc(NC[C@H]2CCCN2C(=O)O)c([N+](=O)[O-])c1)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C17H18F6N4O5/c18-16(19,20)8-25(9-17(21,22)23)14(28)10-3-4-12(13(6-10)27(31)32)24-7-11-2-1-5-26(11)15(29)30/h3-4,6,11,24H,1-2,5,7-9H2,(H,29,30)/t11-/m1/s1
InChIKeyRFOMZBQIAYGNOO-LLVKDONJSA-N
MW472.34 g/mol
LogP3.72
Rot. Bonds7

About (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid

(2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 154511731) has the molecular formula C17H18F6N4O5 and a molecular weight of 472.34 g/mol. Its IUPAC name is (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID154511731
Molecular FormulaC17H18F6N4O5
Molecular Weight472.34 g/mol
Exact Mass472.12
IUPAC Name(2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(c1ccc(NC[C@H]2CCCN2C(=O)O)c([N+](=O)[O-])c1)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C17H18F6N4O5/c18-16(19,20)8-25(9-17(21,22)23)14(28)10-3-4-12(13(6-10)27(31)32)24-7-11-2-1-5-26(11)15(29)30/h3-4,6,11,24H,1-2,5,7-9H2,(H,29,30)/t11-/m1/s1
InChIKeyRFOMZBQIAYGNOO-LLVKDONJSA-N
XLogP3.72
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate
CID 58874496
tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate
CID 142973015
(2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid
CID 69052821
4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 58911744
(4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651008
N,N-dimethyl-3-nitro-4-(thiolan-2-ylmethylamino)benzamide
CID 82992276
3-nitro-4-(thian-2-ylmethylamino)benzoic acid
CID 80599823
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid
CID 61478265
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440
[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
CID 119469455
(2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone
CID 24649923

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid (CID 154511731) is (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid is O=C(c1ccc(NC[C@H]2CCCN2C(=O)O)c([N+](=O)[O-])c1)N(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is RFOMZBQIAYGNOO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18F6N4O5/c18-16(19,20)8-25(9-17(21,22)23)14(28)10-3-4-12(13(6-10)27(31)32)24-7-11-2-1-5-26(11)15(29)30/h3-4,6,11,24H,1-2,5,7-9H2,(H,29,30)/t11-/m1/s1.
What are the key properties of (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 472.34 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154511731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).