1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione

C22H21ClF3N3O3 — CID 146465135

IUPAC1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione
SMILESCOC1CC(C2C(=O)N(c3ncc(Cl)cc3F)CC(=O)N2Cc2ccc(C(F)F)cc2)C1
InChIInChI=1S/C22H21ClF3N3O3/c1-32-16-6-14(7-16)19-22(31)29(21-17(24)8-15(23)9-27-21)11-18(30)28(19)10-12-2-4-13(5-3-12)20(25)26/h2-5,8-9,14,16,19-20H,6-7,10-11H2,1H3
InChIKeyDNOIBKRAHUUDPP-UHFFFAOYSA-N
MW467.88 g/mol
LogP3.98
Rot. Bonds6

About 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione

1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione (PubChem CID 146465135) has the molecular formula C22H21ClF3N3O3 and a molecular weight of 467.88 g/mol. Its IUPAC name is 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione
PubChem CID146465135
Molecular FormulaC22H21ClF3N3O3
Molecular Weight467.88 g/mol
Exact Mass467.12
IUPAC Name1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione
SMILESCOC1CC(C2C(=O)N(c3ncc(Cl)cc3F)CC(=O)N2Cc2ccc(C(F)F)cc2)C1
InChIInChI=1S/C22H21ClF3N3O3/c1-32-16-6-14(7-16)19-22(31)29(21-17(24)8-15(23)9-27-21)11-18(30)28(19)10-12-2-4-13(5-3-12)20(25)26/h2-5,8-9,14,16,19-20H,6-7,10-11H2,1H3
InChIKeyDNOIBKRAHUUDPP-UHFFFAOYSA-N
XLogP3.98
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione?
The IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione (CID 146465135) is 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione.
What is the SMILES notation for 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione?
The canonical SMILES for 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione is COC1CC(C2C(=O)N(c3ncc(Cl)cc3F)CC(=O)N2Cc2ccc(C(F)F)cc2)C1.
What is the InChIKey of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione?
The InChIKey is DNOIBKRAHUUDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3/c1-32-16-6-14(7-16)19-22(31)29(21-17(24)8-15(23)9-27-21)11-18(30)28(19)10-12-2-4-13(5-3-12)20(25)26/h2-5,8-9,14,16,19-20H,6-7,10-11H2,1H3.
What are the key properties of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione?
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione has a molecular weight of 467.88 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione is sourced from PubChem (CID 146465135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).