(E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one

C22H21F2N3O3 — CID 25405762

IUPAC(E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)ccc1OC(F)F
InChIInChI=1S/C22H21F2N3O3/c1-29-19-13-14(8-10-18(19)30-22(23)24)9-11-20(28)27-12-4-7-17(27)21-25-15-5-2-3-6-16(15)26-21/h2-3,5-6,8-11,13,17,22H,4,7,12H2,1H3,(H,25,26)/b11-9+/t17-/m1/s1
InChIKeyLAYSDDQWONPHMJ-QXLXQBSBSA-N
MW413.42 g/mol
LogP4.55
Rot. Bonds6

About (E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one

(E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (PubChem CID 25405762) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is (E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
PubChem CID25405762
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name(E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)ccc1OC(F)F
InChIInChI=1S/C22H21F2N3O3/c1-29-19-13-14(8-10-18(19)30-22(23)24)9-11-20(28)27-12-4-7-17(27)21-25-15-5-2-3-6-16(15)26-21/h2-3,5-6,8-11,13,17,22H,4,7,12H2,1H3,(H,25,26)/b11-9+/t17-/m1/s1
InChIKeyLAYSDDQWONPHMJ-QXLXQBSBSA-N
XLogP4.55
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 78770360
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25388924
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 40920690
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603214
(E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one
CID 75365103
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 55453365
(Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one
CID 86933498
[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 51488623
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 75127569
(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 9291540
2-(1H-benzimidazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carboxamide
CID 121239371

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (CID 25405762) is (E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)ccc1OC(F)F.
What is the InChIKey of (E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
The InChIKey is LAYSDDQWONPHMJ-QXLXQBSBSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-29-19-13-14(8-10-18(19)30-22(23)24)9-11-20(28)27-12-4-7-17(27)21-25-15-5-2-3-6-16(15)26-21/h2-3,5-6,8-11,13,17,22H,4,7,12H2,1H3,(H,25,26)/b11-9+/t17-/m1/s1.
What are the key properties of (E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
(E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one has a molecular weight of 413.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 25405762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).