N-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide

C16H22ClF3N4O5S — CID 118889127

IUPACN-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide
SMILESCCCSc1nc(Cl)c(NC(=O)C(F)(F)F)c(N[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C16H22ClF3N4O5S/c1-2-5-30-15-23-12(17)9(22-14(28)16(18,19)20)13(24-15)21-7-6-8(29-4-3-25)11(27)10(7)26/h7-8,10-11,25-27H,2-6H2,1H3,(H,22,28)(H,21,23,24)/t7-,8+,10+,11-/m1/s1
InChIKeyDAHCXXNZOJUUTO-YKDSUIRESA-N
MW474.89 g/mol
LogP1.42
Rot. Bonds9

About N-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide

N-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 118889127) has the molecular formula C16H22ClF3N4O5S and a molecular weight of 474.89 g/mol. Its IUPAC name is N-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide
PubChem CID118889127
Molecular FormulaC16H22ClF3N4O5S
Molecular Weight474.89 g/mol
Exact Mass474.10
IUPAC NameN-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide
SMILESCCCSc1nc(Cl)c(NC(=O)C(F)(F)F)c(N[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C16H22ClF3N4O5S/c1-2-5-30-15-23-12(17)9(22-14(28)16(18,19)20)13(24-15)21-7-6-8(29-4-3-25)11(27)10(7)26/h7-8,10-11,25-27H,2-6H2,1H3,(H,22,28)(H,21,23,24)/t7-,8+,10+,11-/m1/s1
InChIKeyDAHCXXNZOJUUTO-YKDSUIRESA-N
XLogP1.42
TPSA136.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide (CID 118889127) is N-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide is CCCSc1nc(Cl)c(NC(=O)C(F)(F)F)c(N[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of N-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is DAHCXXNZOJUUTO-YKDSUIRESA-N. The full InChI is InChI=1S/C16H22ClF3N4O5S/c1-2-5-30-15-23-12(17)9(22-14(28)16(18,19)20)13(24-15)21-7-6-8(29-4-3-25)11(27)10(7)26/h7-8,10-11,25-27H,2-6H2,1H3,(H,22,28)(H,21,23,24)/t7-,8+,10+,11-/m1/s1.
What are the key properties of N-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
N-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 474.89 g/mol, XLogP of 1.42, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-6-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]amino]-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118889127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).