(3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C13H17F3N4O2 — CID 154757153

IUPAC(3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCCc1cc(=O)[nH]c(CN2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)n1
InChIInChI=1S/C13H17F3N4O2/c1-2-7-3-11(21)19-10(18-7)6-20-4-8(12(17)22)9(5-20)13(14,15)16/h3,8-9H,2,4-6H2,1H3,(H2,17,22)(H,18,19,21)/t8-,9-/m1/s1
InChIKeyDRWNBGCJSCNGGV-RKDXNWHRSA-N
MW318.30 g/mol
LogP0.43
Rot. Bonds4

About (3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 154757153) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is (3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID154757153
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name(3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCCc1cc(=O)[nH]c(CN2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)n1
InChIInChI=1S/C13H17F3N4O2/c1-2-7-3-11(21)19-10(18-7)6-20-4-8(12(17)22)9(5-20)13(14,15)16/h3,8-9H,2,4-6H2,1H3,(H2,17,22)(H,18,19,21)/t8-,9-/m1/s1
InChIKeyDRWNBGCJSCNGGV-RKDXNWHRSA-N
XLogP0.43
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 154757153) is (3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CCc1cc(=O)[nH]c(CN2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)n1.
What is the InChIKey of (3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is DRWNBGCJSCNGGV-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-2-7-3-11(21)19-10(18-7)6-20-4-8(12(17)22)9(5-20)13(14,15)16/h3,8-9H,2,4-6H2,1H3,(H2,17,22)(H,18,19,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 318.30 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 154757153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).