2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione

C30H37ClF3N5O4S — CID 72634542

IUPAC2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESCN(C)C1CCN(C(=O)C(CC(=O)N2CCC(N3Cc4ccsc4NC3=O)CC2)Cc2cc(Cl)c(O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H37ClF3N5O4S/c1-36(2)21-3-10-38(11-4-21)28(42)20(13-18-14-23(30(32,33)34)26(41)24(31)15-18)16-25(40)37-8-5-22(6-9-37)39-17-19-7-12-44-27(19)35-29(39)43/h7,12,14-15,20-22,41H,3-6,8-11,13,16-17H2,1-2H3,(H,35,43)
InChIKeySMBXKEVJCKRHMQ-UHFFFAOYSA-N
MW656.17 g/mol
LogP5.27
Rot. Bonds7

About 2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione

2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 72634542) has the molecular formula C30H37ClF3N5O4S and a molecular weight of 656.17 g/mol. Its IUPAC name is 2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione
PubChem CID72634542
Molecular FormulaC30H37ClF3N5O4S
Molecular Weight656.17 g/mol
Exact Mass655.22
IUPAC Name2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESCN(C)C1CCN(C(=O)C(CC(=O)N2CCC(N3Cc4ccsc4NC3=O)CC2)Cc2cc(Cl)c(O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H37ClF3N5O4S/c1-36(2)21-3-10-38(11-4-21)28(42)20(13-18-14-23(30(32,33)34)26(41)24(31)15-18)16-25(40)37-8-5-22(6-9-37)39-17-19-7-12-44-27(19)35-29(39)43/h7,12,14-15,20-22,41H,3-6,8-11,13,16-17H2,1-2H3,(H,35,43)
InChIKeySMBXKEVJCKRHMQ-UHFFFAOYSA-N
XLogP5.27
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.17
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 58987932
(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 142886964
(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 11857263
(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-(4-methylpiperidin-1-yl)-4-[4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione;N-methyl-N-propylpropan-1-amine
CID 142886963
2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione
CID 10349666
(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 11672112
2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(6-hydroxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-4-oxobutanoic acid
CID 68676157
2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 72569282
N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 59814589
N-[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11707451
(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 69058101
(2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 59814540

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 72634542) is 2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione is CN(C)C1CCN(C(=O)C(CC(=O)N2CCC(N3Cc4ccsc4NC3=O)CC2)Cc2cc(Cl)c(O)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is SMBXKEVJCKRHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClF3N5O4S/c1-36(2)21-3-10-38(11-4-21)28(42)20(13-18-14-23(30(32,33)34)26(41)24(31)15-18)16-25(40)37-8-5-22(6-9-37)39-17-19-7-12-44-27(19)35-29(39)43/h7,12,14-15,20-22,41H,3-6,8-11,13,16-17H2,1-2H3,(H,35,43).
What are the key properties of 2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione?
2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 656.17 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(dimethylamino)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 72634542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).