(5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one

C27H28FN5O2 — CID 135869401

IUPAC(5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
SMILESCOc1cc(/C=C2\N/C(=N\CC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28FN5O2/c1-17-15-32(16-30-17)24-11-6-20(13-25(24)35-3)12-23-26(34)33(27(31-23)29-14-19-4-5-19)18(2)21-7-9-22(28)10-8-21/h6-13,15-16,18-19H,4-5,14H2,1-3H3,(H,29,31)/b23-12-/t18-/m0/s1
InChIKeyKVCWAGMVKMTMTD-NVIPHDJISA-N
MW473.55 g/mol
LogP4.63
Rot. Bonds7

About (5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one

(5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one (PubChem CID 135869401) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is (5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
PubChem CID135869401
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name(5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
SMILESCOc1cc(/C=C2\N/C(=N\CC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28FN5O2/c1-17-15-32(16-30-17)24-11-6-20(13-25(24)35-3)12-23-26(34)33(27(31-23)29-14-19-4-5-19)18(2)21-7-9-22(28)10-8-21/h6-13,15-16,18-19H,4-5,14H2,1-3H3,(H,29,31)/b23-12-/t18-/m0/s1
InChIKeyKVCWAGMVKMTMTD-NVIPHDJISA-N
XLogP4.63
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
The IUPAC name of (5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one (CID 135869401) is (5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one.
What is the SMILES notation for (5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
The canonical SMILES for (5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one is COc1cc(/C=C2\N/C(=N\CC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
The InChIKey is KVCWAGMVKMTMTD-NVIPHDJISA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-17-15-32(16-30-17)24-11-6-20(13-25(24)35-3)12-23-26(34)33(27(31-23)29-14-19-4-5-19)18(2)21-7-9-22(28)10-8-21/h6-13,15-16,18-19H,4-5,14H2,1-3H3,(H,29,31)/b23-12-/t18-/m0/s1.
What are the key properties of (5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
(5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one has a molecular weight of 473.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(cyclopropylmethylimino)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 135869401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).