N-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide

C22H32ClF3N4O4S — CID 118889122

IUPACN-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide
SMILESCCCCO[C@H]1C[C@@H](N(C)c2nc(SCCC)nc(Cl)c2NC(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H32ClF3N4O4S/c1-6-8-9-32-13-11-12(15-16(13)34-21(3,4)33-15)30(5)18-14(27-19(31)22(24,25)26)17(23)28-20(29-18)35-10-7-2/h12-13,15-16H,6-11H2,1-5H3,(H,27,31)/t12-,13+,15+,16-/m1/s1
InChIKeyNGRWCJASTVEFPC-BFJAYTPKSA-N
MW541.04 g/mol
LogP5.05
Rot. Bonds10

About N-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide

N-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 118889122) has the molecular formula C22H32ClF3N4O4S and a molecular weight of 541.04 g/mol. Its IUPAC name is N-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide
PubChem CID118889122
Molecular FormulaC22H32ClF3N4O4S
Molecular Weight541.04 g/mol
Exact Mass540.18
IUPAC NameN-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide
SMILESCCCCO[C@H]1C[C@@H](N(C)c2nc(SCCC)nc(Cl)c2NC(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H32ClF3N4O4S/c1-6-8-9-32-13-11-12(15-16(13)34-21(3,4)33-15)30(5)18-14(27-19(31)22(24,25)26)17(23)28-20(29-18)35-10-7-2/h12-13,15-16H,6-11H2,1-5H3,(H,27,31)/t12-,13+,15+,16-/m1/s1
InChIKeyNGRWCJASTVEFPC-BFJAYTPKSA-N
XLogP5.05
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.04
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide (CID 118889122) is N-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide is CCCCO[C@H]1C[C@@H](N(C)c2nc(SCCC)nc(Cl)c2NC(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of N-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is NGRWCJASTVEFPC-BFJAYTPKSA-N. The full InChI is InChI=1S/C22H32ClF3N4O4S/c1-6-8-9-32-13-11-12(15-16(13)34-21(3,4)33-15)30(5)18-14(27-19(31)22(24,25)26)17(23)28-20(29-18)35-10-7-2/h12-13,15-16H,6-11H2,1-5H3,(H,27,31)/t12-,13+,15+,16-/m1/s1.
What are the key properties of N-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
N-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 541.04 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3aR,4S,6R,6aS)-4-butoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-methylamino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118889122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).