(2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide

C24H20F3N3O2 — CID 62705022

IUPAC(2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide
SMILESN#C[C@@]1(NC(=O)[C@@H](N)Cc2ccco2)C[C@@H]1c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H20F3N3O2/c25-24(26,27)18-9-7-16(8-10-18)15-3-5-17(6-4-15)20-13-23(20,14-28)30-22(31)21(29)12-19-2-1-11-32-19/h1-11,20-21H,12-13,29H2,(H,30,31)/t20-,21+,23+/m1/s1
InChIKeyQBOLVTBUQKCVKZ-GIWBLDEGSA-N
MW439.44 g/mol
LogP4.40
Rot. Bonds6

About (2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide

(2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide (PubChem CID 62705022) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide
PubChem CID62705022
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name(2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide
SMILESN#C[C@@]1(NC(=O)[C@@H](N)Cc2ccco2)C[C@@H]1c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H20F3N3O2/c25-24(26,27)18-9-7-16(8-10-18)15-3-5-17(6-4-15)20-13-23(20,14-28)30-22(31)21(29)12-19-2-1-11-32-19/h1-11,20-21H,12-13,29H2,(H,30,31)/t20-,21+,23+/m1/s1
InChIKeyQBOLVTBUQKCVKZ-GIWBLDEGSA-N
XLogP4.40
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide (CID 62705022) is (2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide is N#C[C@@]1(NC(=O)[C@@H](N)Cc2ccco2)C[C@@H]1c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide?
The InChIKey is QBOLVTBUQKCVKZ-GIWBLDEGSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c25-24(26,27)18-9-7-16(8-10-18)15-3-5-17(6-4-15)20-13-23(20,14-28)30-22(31)21(29)12-19-2-1-11-32-19/h1-11,20-21H,12-13,29H2,(H,30,31)/t20-,21+,23+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide?
(2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide has a molecular weight of 439.44 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-3-(furan-2-yl)propanamide is sourced from PubChem (CID 62705022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).