(2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone

C28H31F2N3O3 — CID 58641274

IUPAC(2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
SMILESNC1CCN(C(=O)CO[C@H](C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)C2CC2)CC1
InChIInChI=1S/C28H31F2N3O3/c29-21-8-9-24(30)23(15-21)20-14-25(18-4-2-1-3-5-18)33(16-20)28(35)27(19-6-7-19)36-17-26(34)32-12-10-22(31)11-13-32/h1-5,8-9,14-15,19,22,25,27H,6-7,10-13,16-17,31H2/t25-,27-/m0/s1
InChIKeyUHZJUVZXKMVKSN-BDYUSTAISA-N
MW495.57 g/mol
LogP3.68
Rot. Bonds7

About (2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone

(2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone (PubChem CID 58641274) has the molecular formula C28H31F2N3O3 and a molecular weight of 495.57 g/mol. Its IUPAC name is (2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
PubChem CID58641274
Molecular FormulaC28H31F2N3O3
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name(2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
SMILESNC1CCN(C(=O)CO[C@H](C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)C2CC2)CC1
InChIInChI=1S/C28H31F2N3O3/c29-21-8-9-24(30)23(15-21)20-14-25(18-4-2-1-3-5-18)33(16-20)28(35)27(19-6-7-19)36-17-26(34)32-12-10-22(31)11-13-32/h1-5,8-9,14-15,19,22,25,27H,6-7,10-13,16-17,31H2/t25-,27-/m0/s1
InChIKeyUHZJUVZXKMVKSN-BDYUSTAISA-N
XLogP3.68
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone?
The IUPAC name of (2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone (CID 58641274) is (2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone.
What is the SMILES notation for (2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone?
The canonical SMILES for (2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone is NC1CCN(C(=O)CO[C@H](C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)C2CC2)CC1.
What is the InChIKey of (2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone?
The InChIKey is UHZJUVZXKMVKSN-BDYUSTAISA-N. The full InChI is InChI=1S/C28H31F2N3O3/c29-21-8-9-24(30)23(15-21)20-14-25(18-4-2-1-3-5-18)33(16-20)28(35)27(19-6-7-19)36-17-26(34)32-12-10-22(31)11-13-32/h1-5,8-9,14-15,19,22,25,27H,6-7,10-13,16-17,31H2/t25-,27-/m0/s1.
What are the key properties of (2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone?
(2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone has a molecular weight of 495.57 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone is sourced from PubChem (CID 58641274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).