2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid

C16H16F3N3O3 — CID 108845440

IUPAC2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C(C#N)=C\Nc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H16F3N3O3/c1-9(2)13(15(24)25)22-14(23)10(7-20)8-21-12-5-3-4-11(6-12)16(17,18)19/h3-6,8-9,13,21H,1-2H3,(H,22,23)(H,24,25)/b10-8-
InChIKeyMQRMIVOYVDAJTG-NTMALXAHSA-N
MW355.32 g/mol
LogP2.75
Rot. Bonds6

About 2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid

2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 108845440) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID108845440
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C(C#N)=C\Nc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H16F3N3O3/c1-9(2)13(15(24)25)22-14(23)10(7-20)8-21-12-5-3-4-11(6-12)16(17,18)19/h3-6,8-9,13,21H,1-2H3,(H,22,23)(H,24,25)/b10-8-
InChIKeyMQRMIVOYVDAJTG-NTMALXAHSA-N
XLogP2.75
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic 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

[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid
CID 90197114
2-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845574
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845728
2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845687
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845629
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108825771
(Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826165
ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 144521542
2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845641
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108850662

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid (CID 108845440) is 2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)/C(C#N)=C\Nc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is MQRMIVOYVDAJTG-NTMALXAHSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-9(2)13(15(24)25)22-14(23)10(7-20)8-21-12-5-3-4-11(6-12)16(17,18)19/h3-6,8-9,13,21H,1-2H3,(H,22,23)(H,24,25)/b10-8-.
What are the key properties of 2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 355.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108845440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).