(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione

C20H18ClF2N3O3 — CID 146465685

IUPAC(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione
SMILESO=C1[C@H](C2CC(O)C2)N(Cc2ccc(F)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C20H18ClF2N3O3/c21-13-7-16(23)19(24-8-13)26-10-17(28)25(9-11-1-3-14(22)4-2-11)18(20(26)29)12-5-15(27)6-12/h1-4,7-8,12,15,18,27H,5-6,9-10H2/t12?,15?,18-/m0/s1
InChIKeyUNKSILQRJIQJEW-WOOZHMMNSA-N
MW421.83 g/mol
LogP2.53
Rot. Bonds4

About (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione

(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione (PubChem CID 146465685) has the molecular formula C20H18ClF2N3O3 and a molecular weight of 421.83 g/mol. Its IUPAC name is (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione
PubChem CID146465685
Molecular FormulaC20H18ClF2N3O3
Molecular Weight421.83 g/mol
Exact Mass421.10
IUPAC Name(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione
SMILESO=C1[C@H](C2CC(O)C2)N(Cc2ccc(F)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C20H18ClF2N3O3/c21-13-7-16(23)19(24-8-13)26-10-17(28)25(9-11-1-3-14(22)4-2-11)18(20(26)29)12-5-15(27)6-12/h1-4,7-8,12,15,18,27H,5-6,9-10H2/t12?,15?,18-/m0/s1
InChIKeyUNKSILQRJIQJEW-WOOZHMMNSA-N
XLogP2.53
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione?
The IUPAC name of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione (CID 146465685) is (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione?
The canonical SMILES for (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione is O=C1[C@H](C2CC(O)C2)N(Cc2ccc(F)cc2)C(=O)CN1c1ncc(Cl)cc1F.
What is the InChIKey of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione?
The InChIKey is UNKSILQRJIQJEW-WOOZHMMNSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3/c21-13-7-16(23)19(24-8-13)26-10-17(28)25(9-11-1-3-14(22)4-2-11)18(20(26)29)12-5-15(27)6-12/h1-4,7-8,12,15,18,27H,5-6,9-10H2/t12?,15?,18-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione?
(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione has a molecular weight of 421.83 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione is sourced from PubChem (CID 146465685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).