(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide

C13H16F3N5O4 — CID 9277045

IUPAC(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
SMILESC[C@H](NC(N)=O)C(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16F3N5O4/c1-7(20-12(17)23)11(22)19-5-4-18-9-3-2-8(13(14,15)16)6-10(9)21(24)25/h2-3,6-7,18H,4-5H2,1H3,(H,19,22)(H3,17,20,23)/t7-/m0/s1
InChIKeyBNIIHCFNTOUFOJ-ZETCQYMHSA-N
MW363.30 g/mol
LogP1.20
Rot. Bonds7

About (2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide

(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide (PubChem CID 9277045) has the molecular formula C13H16F3N5O4 and a molecular weight of 363.30 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
PubChem CID9277045
Molecular FormulaC13H16F3N5O4
Molecular Weight363.30 g/mol
Exact Mass363.12
IUPAC Name(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
SMILESC[C@H](NC(N)=O)C(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16F3N5O4/c1-7(20-12(17)23)11(22)19-5-4-18-9-3-2-8(13(14,15)16)6-10(9)21(24)25/h2-3,6-7,18H,4-5H2,1H3,(H,19,22)(H3,17,20,23)/t7-/m0/s1
InChIKeyBNIIHCFNTOUFOJ-ZETCQYMHSA-N
XLogP1.20
TPSA139.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
(3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide
CID 9277077
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549953
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide (CID 9277045) is (2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide is C[C@H](NC(N)=O)C(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide?
The InChIKey is BNIIHCFNTOUFOJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H16F3N5O4/c1-7(20-12(17)23)11(22)19-5-4-18-9-3-2-8(13(14,15)16)6-10(9)21(24)25/h2-3,6-7,18H,4-5H2,1H3,(H,19,22)(H3,17,20,23)/t7-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide?
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide has a molecular weight of 363.30 g/mol, XLogP of 1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide is sourced from PubChem (CID 9277045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).