(5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate

C20H18ClF3N4O2 — CID 135320872

IUPAC(5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cc(Cl)ccc2C(F)(F)F)CCN1C(=O)Oc1cncc(C#N)c1
InChIInChI=1S/C20H18ClF3N4O2/c1-13-11-27(12-15-7-16(21)2-3-18(15)20(22,23)24)4-5-28(13)19(29)30-17-6-14(8-25)9-26-10-17/h2-3,6-7,9-10,13H,4-5,11-12H2,1H3/t13-/m1/s1
InChIKeyMPDXMKKGQQDTHJ-CYBMUJFWSA-N
MW438.84 g/mol
LogP4.33
Rot. Bonds3

About (5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate

(5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 135320872) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is (5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID135320872
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Name(5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cc(Cl)ccc2C(F)(F)F)CCN1C(=O)Oc1cncc(C#N)c1
InChIInChI=1S/C20H18ClF3N4O2/c1-13-11-27(12-15-7-16(21)2-3-18(15)20(22,23)24)4-5-28(13)19(29)30-17-6-14(8-25)9-26-10-17/h2-3,6-7,9-10,13H,4-5,11-12H2,1H3/t13-/m1/s1
InChIKeyMPDXMKKGQQDTHJ-CYBMUJFWSA-N
XLogP4.33
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

(5-amino-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 139318703
(5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 142430058
tert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-(5-cyano-3-pyridinyl) (2R)-2-methylpiperazine-1,4-dicarboxylate;5-hydroxypyridine-3-carbonitrile
CID 159365851
(5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 135320786
(5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 135320772
tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171625197
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane
CID 145319280
tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 118542551
tert-butyl (2S)-4-[[5-chloro-3-[(6-cyanopyridine-3-carbonyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 126744740
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 167531096
2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid
CID 73306092
2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 73058896

Frequently Asked Questions

What is the IUPAC name of (5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of (5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 135320872) is (5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for (5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for (5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(Cc2cc(Cl)ccc2C(F)(F)F)CCN1C(=O)Oc1cncc(C#N)c1.
What is the InChIKey of (5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is MPDXMKKGQQDTHJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c1-13-11-27(12-15-7-16(21)2-3-18(15)20(22,23)24)4-5-28(13)19(29)30-17-6-14(8-25)9-26-10-17/h2-3,6-7,9-10,13H,4-5,11-12H2,1H3/t13-/m1/s1.
What are the key properties of (5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
(5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 438.84 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 135320872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).