(3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C14H25F3N2O — CID 145355845

IUPAC(3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)CC1C(C)(C)CC
InChIInChI=1S/C14H25F3N2O/c1-5-10-7-19(8-11(10)13(3,4)6-2)12(20)18-9-14(15,16)17/h10-11H,5-9H2,1-4H3,(H,18,20)/t10-,11?/m1/s1
InChIKeyKBAPCIJYRLMENC-NFJWQWPMSA-N
MW294.36 g/mol
LogP3.65
Rot. Bonds4

About (3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 145355845) has the molecular formula C14H25F3N2O and a molecular weight of 294.36 g/mol. Its IUPAC name is (3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID145355845
Molecular FormulaC14H25F3N2O
Molecular Weight294.36 g/mol
Exact Mass294.19
IUPAC Name(3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)CC1C(C)(C)CC
InChIInChI=1S/C14H25F3N2O/c1-5-10-7-19(8-11(10)13(3,4)6-2)12(20)18-9-14(15,16)17/h10-11H,5-9H2,1-4H3,(H,18,20)/t10-,11?/m1/s1
InChIKeyKBAPCIJYRLMENC-NFJWQWPMSA-N
XLogP3.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 145355845) is (3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CC[C@@H]1CN(C(=O)NCC(F)(F)F)CC1C(C)(C)CC.
What is the InChIKey of (3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is KBAPCIJYRLMENC-NFJWQWPMSA-N. The full InChI is InChI=1S/C14H25F3N2O/c1-5-10-7-19(8-11(10)13(3,4)6-2)12(20)18-9-14(15,16)17/h10-11H,5-9H2,1-4H3,(H,18,20)/t10-,11?/m1/s1.
What are the key properties of (3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 294.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-(2-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 145355845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).