(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one

C25H21F6N5O — CID 167271578

IUPAC(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one
SMILESC=NN(/C=C(\C)c1ccc([C@H]2[C@@H](C3CC3)C(=O)N2c2ccc3nc[nH]c3c2)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C25H21F6N5O/c1-13(11-35(32-2)25(29,30)31)15-5-7-17(18(9-15)24(26,27)28)22-21(14-3-4-14)23(37)36(22)16-6-8-19-20(10-16)34-12-33-19/h5-12,14,21-22H,2-4H2,1H3,(H,33,34)/b13-11+/t21-,22+/m1/s1
InChIKeySPYXGGZYCJVTJF-CTPSXVSOSA-N
MW521.47 g/mol
LogP6.49
Rot. Bonds6

About (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one

(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one (PubChem CID 167271578) has the molecular formula C25H21F6N5O and a molecular weight of 521.47 g/mol. Its IUPAC name is (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one
PubChem CID167271578
Molecular FormulaC25H21F6N5O
Molecular Weight521.47 g/mol
Exact Mass521.17
IUPAC Name(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one
SMILESC=NN(/C=C(\C)c1ccc([C@H]2[C@@H](C3CC3)C(=O)N2c2ccc3nc[nH]c3c2)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C25H21F6N5O/c1-13(11-35(32-2)25(29,30)31)15-5-7-17(18(9-15)24(26,27)28)22-21(14-3-4-14)23(37)36(22)16-6-8-19-20(10-16)34-12-33-19/h5-12,14,21-22H,2-4H2,1H3,(H,33,34)/b13-11+/t21-,22+/m1/s1
InChIKeySPYXGGZYCJVTJF-CTPSXVSOSA-N
XLogP6.49
TPSA64.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one?
The IUPAC name of (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one (CID 167271578) is (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one.
What is the SMILES notation for (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one?
The canonical SMILES for (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one is C=NN(/C=C(\C)c1ccc([C@H]2[C@@H](C3CC3)C(=O)N2c2ccc3nc[nH]c3c2)c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one?
The InChIKey is SPYXGGZYCJVTJF-CTPSXVSOSA-N. The full InChI is InChI=1S/C25H21F6N5O/c1-13(11-35(32-2)25(29,30)31)15-5-7-17(18(9-15)24(26,27)28)22-21(14-3-4-14)23(37)36(22)16-6-8-19-20(10-16)34-12-33-19/h5-12,14,21-22H,2-4H2,1H3,(H,33,34)/b13-11+/t21-,22+/m1/s1.
What are the key properties of (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one?
(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one has a molecular weight of 521.47 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one is sourced from PubChem (CID 167271578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).