(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione

C22H22ClF2N3O3 — CID 167647489

IUPAC(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCc1cc(Cl)cnc1N1CC(=O)N(Cc2ccc(C(C)(F)F)cc2)[C@@H](C2COC2)C1=O
InChIInChI=1S/C22H22ClF2N3O3/c1-13-7-17(23)8-26-20(13)28-10-18(29)27(19(21(28)30)15-11-31-12-15)9-14-3-5-16(6-4-14)22(2,24)25/h3-8,15,19H,9-12H2,1-2H3/t19-/m0/s1
InChIKeyQCCPEFZTSCELJK-IBGZPJMESA-N
MW449.89 g/mol
LogP3.55
Rot. Bonds5

About (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione

(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 167647489) has the molecular formula C22H22ClF2N3O3 and a molecular weight of 449.89 g/mol. Its IUPAC name is (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID167647489
Molecular FormulaC22H22ClF2N3O3
Molecular Weight449.89 g/mol
Exact Mass449.13
IUPAC Name(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCc1cc(Cl)cnc1N1CC(=O)N(Cc2ccc(C(C)(F)F)cc2)[C@@H](C2COC2)C1=O
InChIInChI=1S/C22H22ClF2N3O3/c1-13-7-17(23)8-26-20(13)28-10-18(29)27(19(21(28)30)15-11-31-12-15)9-14-3-5-16(6-4-14)22(2,24)25/h3-8,15,19H,9-12H2,1-2H3/t19-/m0/s1
InChIKeyQCCPEFZTSCELJK-IBGZPJMESA-N
XLogP3.55
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (CID 167647489) is (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione is Cc1cc(Cl)cnc1N1CC(=O)N(Cc2ccc(C(C)(F)F)cc2)[C@@H](C2COC2)C1=O.
What is the InChIKey of (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is QCCPEFZTSCELJK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22ClF2N3O3/c1-13-7-17(23)8-26-20(13)28-10-18(29)27(19(21(28)30)15-11-31-12-15)9-14-3-5-16(6-4-14)22(2,24)25/h3-8,15,19H,9-12H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 449.89 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 167647489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).