(2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide

C16H22F3N3O2S — CID 72935542

IUPAC(2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CC(F)(F)F)CN1Cc1sccc1C
InChIInChI=1S/C16H22F3N3O2S/c1-3-20-15(24)12-6-11(21-14(23)7-16(17,18)19)8-22(12)9-13-10(2)4-5-25-13/h4-5,11-12H,3,6-9H2,1-2H3,(H,20,24)(H,21,23)/t11-,12-/m0/s1
InChIKeySVHBCECQTMPUSI-RYUDHWBXSA-N
MW377.43 g/mol
LogP2.20
Rot. Bonds6

About (2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide (PubChem CID 72935542) has the molecular formula C16H22F3N3O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide
PubChem CID72935542
Molecular FormulaC16H22F3N3O2S
Molecular Weight377.43 g/mol
Exact Mass377.14
IUPAC Name(2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CC(F)(F)F)CN1Cc1sccc1C
InChIInChI=1S/C16H22F3N3O2S/c1-3-20-15(24)12-6-11(21-14(23)7-16(17,18)19)8-22(12)9-13-10(2)4-5-25-13/h4-5,11-12H,3,6-9H2,1-2H3,(H,20,24)(H,21,23)/t11-,12-/m0/s1
InChIKeySVHBCECQTMPUSI-RYUDHWBXSA-N
XLogP2.20
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide (CID 72935542) is (2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)CC(F)(F)F)CN1Cc1sccc1C.
What is the InChIKey of (2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide?
The InChIKey is SVHBCECQTMPUSI-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H22F3N3O2S/c1-3-20-15(24)12-6-11(21-14(23)7-16(17,18)19)8-22(12)9-13-10(2)4-5-25-13/h4-5,11-12H,3,6-9H2,1-2H3,(H,20,24)(H,21,23)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide has a molecular weight of 377.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72935542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).