(6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C19H18ClF4N3O3 — CID 146493428

IUPAC(6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESC[C@H](O)[C@@H]1C(O)N(c2ncc(Cl)cc2F)CC(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18ClF4N3O3/c1-10(28)16-18(30)27(17-14(21)6-13(20)7-25-17)9-15(29)26(16)8-11-2-4-12(5-3-11)19(22,23)24/h2-7,10,16,18,28,30H,8-9H2,1H3/t10-,16+,18?/m0/s1
InChIKeyPMVDMANPJNDVMS-SBBVZVNDSA-N
MW447.82 g/mol
LogP2.81
Rot. Bonds4

About (6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one

(6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 146493428) has the molecular formula C19H18ClF4N3O3 and a molecular weight of 447.82 g/mol. Its IUPAC name is (6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID146493428
Molecular FormulaC19H18ClF4N3O3
Molecular Weight447.82 g/mol
Exact Mass447.10
IUPAC Name(6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESC[C@H](O)[C@@H]1C(O)N(c2ncc(Cl)cc2F)CC(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18ClF4N3O3/c1-10(28)16-18(30)27(17-14(21)6-13(20)7-25-17)9-15(29)26(16)8-11-2-4-12(5-3-11)19(22,23)24/h2-7,10,16,18,28,30H,8-9H2,1H3/t10-,16+,18?/m0/s1
InChIKeyPMVDMANPJNDVMS-SBBVZVNDSA-N
XLogP2.81
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.82
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione
CID 167671093
1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146465230
(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 167667540
methyl 4-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[2.1.1]hexane-2-carboxylate
CID 146435177
1-(4-chloro-2-fluorophenyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146465270
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione
CID 146465125
(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
CID 167201777
3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione
CID 167560982
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 167664383
(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione
CID 146465685
1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146464994
(3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146492973

Frequently Asked Questions

What is the IUPAC name of (6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 146493428) is (6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one is C[C@H](O)[C@@H]1C(O)N(c2ncc(Cl)cc2F)CC(=O)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is PMVDMANPJNDVMS-SBBVZVNDSA-N. The full InChI is InChI=1S/C19H18ClF4N3O3/c1-10(28)16-18(30)27(17-14(21)6-13(20)7-25-17)9-15(29)26(16)8-11-2-4-12(5-3-11)19(22,23)24/h2-7,10,16,18,28,30H,8-9H2,1H3/t10-,16+,18?/m0/s1.
What are the key properties of (6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 447.82 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 146493428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).