3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid

C20H25F3N6O3S — CID 156562942

IUPAC3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Nc2cc(CN3CCOCC3)cc(Nc3ncc(C(F)(F)F)s3)n2)C1
InChIInChI=1S/C20H25F3N6O3S/c21-20(22,23)15-10-24-18(33-15)27-17-9-13(11-28-4-6-32-7-5-28)8-16(26-17)25-14-2-1-3-29(12-14)19(30)31/h8-10,14H,1-7,11-12H2,(H,30,31)(H2,24,25,26,27)
InChIKeyHMVFFCJDPWMWHP-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.69
Rot. Bonds6

About 3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid

3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid (PubChem CID 156562942) has the molecular formula C20H25F3N6O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid
PubChem CID156562942
Molecular FormulaC20H25F3N6O3S
Molecular Weight486.52 g/mol
Exact Mass486.17
IUPAC Name3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Nc2cc(CN3CCOCC3)cc(Nc3ncc(C(F)(F)F)s3)n2)C1
InChIInChI=1S/C20H25F3N6O3S/c21-20(22,23)15-10-24-18(33-15)27-17-9-13(11-28-4-6-32-7-5-28)8-16(26-17)25-14-2-1-3-29(12-14)19(30)31/h8-10,14H,1-7,11-12H2,(H,30,31)(H2,24,25,26,27)
InChIKeyHMVFFCJDPWMWHP-UHFFFAOYSA-N
XLogP3.69
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid (CID 156562942) is 3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid is O=C(O)N1CCCC(Nc2cc(CN3CCOCC3)cc(Nc3ncc(C(F)(F)F)s3)n2)C1.
What is the InChIKey of 3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The InChIKey is HMVFFCJDPWMWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O3S/c21-20(22,23)15-10-24-18(33-15)27-17-9-13(11-28-4-6-32-7-5-28)8-16(26-17)25-14-2-1-3-29(12-14)19(30)31/h8-10,14H,1-7,11-12H2,(H,30,31)(H2,24,25,26,27).
What are the key properties of 3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid has a molecular weight of 486.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 156562942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).