6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one

C22H21F3N4OS — CID 87647766

IUPAC6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESN[C@@H](CNc1ncc(-c2ccc3c(c2)CCC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4OS/c23-22(24,25)16-5-1-13(2-6-16)9-17(26)11-27-21-28-12-19(31-21)15-3-7-18-14(10-15)4-8-20(30)29-18/h1-3,5-7,10,12,17H,4,8-9,11,26H2,(H,27,28)(H,29,30)/t17-/m1/s1
InChIKeyJDMVDVWEHDEPEM-QGZVFWFLSA-N
MW446.50 g/mol
LogP4.70
Rot. Bonds6

About 6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one

6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 87647766) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is 6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID87647766
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESN[C@@H](CNc1ncc(-c2ccc3c(c2)CCC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4OS/c23-22(24,25)16-5-1-13(2-6-16)9-17(26)11-27-21-28-12-19(31-21)15-3-7-18-14(10-15)4-8-20(30)29-18/h1-3,5-7,10,12,17H,4,8-9,11,26H2,(H,27,28)(H,29,30)/t17-/m1/s1
InChIKeyJDMVDVWEHDEPEM-QGZVFWFLSA-N
XLogP4.70
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one (CID 87647766) is 6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one is N[C@@H](CNc1ncc(-c2ccc3c(c2)CCC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is JDMVDVWEHDEPEM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c23-22(24,25)16-5-1-13(2-6-16)9-17(26)11-27-21-28-12-19(31-21)15-3-7-18-14(10-15)4-8-20(30)29-18/h1-3,5-7,10,12,17H,4,8-9,11,26H2,(H,27,28)(H,29,30)/t17-/m1/s1.
What are the key properties of 6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one?
6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 446.50 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 87647766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).