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

C21H18ClF4N3O3 — CID 146435318

IUPAC(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESO=C1[C@H](C2CC(O)C2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C21H18ClF4N3O3/c22-14-7-16(23)19(27-8-14)29-10-17(31)28(18(20(29)32)12-5-15(30)6-12)9-11-1-3-13(4-2-11)21(24,25)26/h1-4,7-8,12,15,18,30H,5-6,9-10H2/t12?,15?,18-/m0/s1
InChIKeyKFHNGHYOJKZBHY-WOOZHMMNSA-N
MW471.84 g/mol
LogP3.41
Rot. Bonds4

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

(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 146435318) has the molecular formula C21H18ClF4N3O3 and a molecular weight of 471.84 g/mol. Its IUPAC name is (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID146435318
Molecular FormulaC21H18ClF4N3O3
Molecular Weight471.84 g/mol
Exact Mass471.10
IUPAC Name(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESO=C1[C@H](C2CC(O)C2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C21H18ClF4N3O3/c22-14-7-16(23)19(27-8-14)29-10-17(31)28(18(20(29)32)12-5-15(30)6-12)9-11-1-3-13(4-2-11)21(24,25)26/h1-4,7-8,12,15,18,30H,5-6,9-10H2/t12?,15?,18-/m0/s1
InChIKeyKFHNGHYOJKZBHY-WOOZHMMNSA-N
XLogP3.41
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.84
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]-N-(4-hydroxycyclohexyl)formamide
CID 143229643
8-(5-Chloro-3-fluoropyridin-2-yl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid
CID 146425280
2-Acetyl-8-(5-chloro-3-fluoropyridin-2-yl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione
CID 146425456
7-(5-Chloro-3-fluoropyridin-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-4,7-diazaspiro[2.5]octane-5,8-dione
CID 146425467
Ethyl 8-(5-chloro-3-fluoropyridin-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate
CID 146425488
8-(5-Chloro-3-fluoropyridin-2-yl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione
CID 146425518
8-(5-Chloro-3-fluoropyridin-2-yl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione
CID 146425522
8-(5-Chloro-3-fluoropyridin-2-yl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride
CID 146425621
8-(5-Chloro-3-fluoropyridin-2-yl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxamide
CID 146425663
1-(5-Chloro-3-fluoropyridin-2-yl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146425743
Methyl 3-[4-(5-chloro-3-fluoropyridin-2-yl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate
CID 146425802
3-[4-(5-Chloro-3-fluoropyridin-2-yl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 146425888

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 146435318) is (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is O=C1[C@H](C2CC(O)C2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F.
What is the InChIKey of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is KFHNGHYOJKZBHY-WOOZHMMNSA-N. The full InChI is InChI=1S/C21H18ClF4N3O3/c22-14-7-16(23)19(27-8-14)29-10-17(31)28(18(20(29)32)12-5-15(30)6-12)9-11-1-3-13(4-2-11)21(24,25)26/h1-4,7-8,12,15,18,30H,5-6,9-10H2/t12?,15?,18-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 471.84 g/mol, XLogP of 3.41, 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)-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 146435318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).