[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone

C22H21F3N4OS — CID 56665589

IUPAC[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESO=C(c1nccs1)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H21F3N4OS/c23-22(24,25)17-5-3-15(4-6-17)19(16-2-1-9-26-14-16)28-18-7-11-29(12-8-18)21(30)20-27-10-13-31-20/h1-6,9-10,13-14,18-19,28H,7-8,11-12H2
InChIKeyWHNRKEGQQWVYRC-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.54
Rot. Bonds5

About [4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone

[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 56665589) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is [4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID56665589
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESO=C(c1nccs1)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H21F3N4OS/c23-22(24,25)17-5-3-15(4-6-17)19(16-2-1-9-26-14-16)28-18-7-11-29(12-8-18)21(30)20-27-10-13-31-20/h1-6,9-10,13-14,18-19,28H,7-8,11-12H2
InChIKeyWHNRKEGQQWVYRC-UHFFFAOYSA-N
XLogP4.54
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone (CID 56665589) is [4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone is O=C(c1nccs1)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1.
What is the InChIKey of [4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is WHNRKEGQQWVYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c23-22(24,25)17-5-3-15(4-6-17)19(16-2-1-9-26-14-16)28-18-7-11-29(12-8-18)21(30)20-27-10-13-31-20/h1-6,9-10,13-14,18-19,28H,7-8,11-12H2.
What are the key properties of [4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone?
[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 446.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 56665589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).