(4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one

C30H34FN5O3 — CID 71252397

IUPAC(4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one
SMILESCOc1ccc(CN2C[C@H](C)N(c3ccc(C(=O)N4CCN(c5ncc(C)cc5C)CC4)c(F)c3)C2=O)cc1
InChIInChI=1S/C30H34FN5O3/c1-20-15-21(2)28(32-17-20)33-11-13-34(14-12-33)29(37)26-10-7-24(16-27(26)31)36-22(3)18-35(30(36)38)19-23-5-8-25(39-4)9-6-23/h5-10,15-17,22H,11-14,18-19H2,1-4H3/t22-/m0/s1
InChIKeyQXKBCFAIGFOQKA-QFIPXVFZSA-N
MW531.63 g/mol
LogP4.64
Rot. Bonds6

About (4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one

(4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one (PubChem CID 71252397) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is (4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one
PubChem CID71252397
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC Name(4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one
SMILESCOc1ccc(CN2C[C@H](C)N(c3ccc(C(=O)N4CCN(c5ncc(C)cc5C)CC4)c(F)c3)C2=O)cc1
InChIInChI=1S/C30H34FN5O3/c1-20-15-21(2)28(32-17-20)33-11-13-34(14-12-33)29(37)26-10-7-24(16-27(26)31)36-22(3)18-35(30(36)38)19-23-5-8-25(39-4)9-6-23/h5-10,15-17,22H,11-14,18-19H2,1-4H3/t22-/m0/s1
InChIKeyQXKBCFAIGFOQKA-QFIPXVFZSA-N
XLogP4.64
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 71251942
3-[5-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-2-pyridinyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one
CID 71252188
1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 71252197
1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-methylimidazolidine-2,4-dione
CID 71252581
1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-methylimidazolidin-2-one
CID 71252506
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-(2-fluoro-4-iodophenyl)methanone
CID 71252432
3-[3-chloro-4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 67381213
(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one
CID 141370606
1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-ethyl-4-hydroxy-3-methylimidazol-2-one
CID 123628585
(4R)-3-[4-[4-(3-cyclopropyl-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-4-methyl-1,3-oxazolidin-2-one
CID 58484736
3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylphenyl]-4-ethyl-1,3-oxazolidin-2-one;hydrochloride
CID 67381318
(4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 67381184

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one?
The IUPAC name of (4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one (CID 71252397) is (4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one.
What is the SMILES notation for (4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one?
The canonical SMILES for (4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one is COc1ccc(CN2C[C@H](C)N(c3ccc(C(=O)N4CCN(c5ncc(C)cc5C)CC4)c(F)c3)C2=O)cc1.
What is the InChIKey of (4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one?
The InChIKey is QXKBCFAIGFOQKA-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-20-15-21(2)28(32-17-20)33-11-13-34(14-12-33)29(37)26-10-7-24(16-27(26)31)36-22(3)18-35(30(36)38)19-23-5-8-25(39-4)9-6-23/h5-10,15-17,22H,11-14,18-19H2,1-4H3/t22-/m0/s1.
What are the key properties of (4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one?
(4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one has a molecular weight of 531.63 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]-4-methylimidazolidin-2-one is sourced from PubChem (CID 71252397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).