(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

C29H35ClF3N5O3S — CID 142886964

About (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

(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 (PubChem CID 142886964) has the molecular formula C29H35ClF3N5O3S and a molecular weight of 626.15 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 142886964
• Molecular Formula: C29H35ClF3N5O3S
• Molecular Weight: 626.15 g/mol
• Exact Mass: 625.21
• IUPAC Name: (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
• SMILES: CC1CCN(C(=O)[C@H](CC(=O)N2CCC(N3Cc4cscc4NC3=O)CC2)Cc2cc(Cl)c(N)c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C29H35ClF3N5O3S/c1-17-2-6-37(7-3-17)27(40)19(10-18-11-22(29(31,32)33)26(34)23(30)12-18)13-25(39)36-8-4-21(5-9-36)38-14-20-15-42-16-24(20)35-28(38)41/h11-12,15-17,19,21H,2-10,13-14,34H2,1H3,(H,35,41)/t19-/m0/s1
• InChIKey: IVUBWEFRNJWEFP-IBGZPJMESA-N
• XLogP: 5.85
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.15
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1CCN(C(=O)[C@H](CC(=O)N2CCC(N3Cc4cscc4NC3=O)CC2)Cc2cc(Cl)c(N)c(C(F)(F)F)c2)CC1.

What is the InChIKey of (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?

The InChIKey is IVUBWEFRNJWEFP-IBGZPJMESA-N. The full InChI is InChI=1S/C29H35ClF3N5O3S/c1-17-2-6-37(7-3-17)27(40)19(10-18-11-22(29(31,32)33)26(34)23(30)12-18)13-25(39)36-8-4-21(5-9-36)38-14-20-15-42-16-24(20)35-28(38)41/h11-12,15-17,19,21H,2-10,13-14,34H2,1H3,(H,35,41)/t19-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 626.15 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 142886964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).