(3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide

C18H25F3N4O2S — CID 95112229

IUPAC(3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide
SMILESCC[C@]1(N2CCN(C(=O)c3ccc(C(F)(F)F)s3)CC2)CCN(C(=O)NC)C1
InChIInChI=1S/C18H25F3N4O2S/c1-3-17(6-7-24(12-17)16(27)22-2)25-10-8-23(9-11-25)15(26)13-4-5-14(28-13)18(19,20)21/h4-5H,3,6-12H2,1-2H3,(H,22,27)/t17-/m0/s1
InChIKeyAYLZYDNHWHTOHH-KRWDZBQOSA-N
MW418.49 g/mol
LogP2.72
Rot. Bonds3

About (3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide

(3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide (PubChem CID 95112229) has the molecular formula C18H25F3N4O2S and a molecular weight of 418.49 g/mol. Its IUPAC name is (3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide
PubChem CID95112229
Molecular FormulaC18H25F3N4O2S
Molecular Weight418.49 g/mol
Exact Mass418.17
IUPAC Name(3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide
SMILESCC[C@]1(N2CCN(C(=O)c3ccc(C(F)(F)F)s3)CC2)CCN(C(=O)NC)C1
InChIInChI=1S/C18H25F3N4O2S/c1-3-17(6-7-24(12-17)16(27)22-2)25-10-8-23(9-11-25)15(26)13-4-5-14(28-13)18(19,20)21/h4-5H,3,6-12H2,1-2H3,(H,22,27)/t17-/m0/s1
InChIKeyAYLZYDNHWHTOHH-KRWDZBQOSA-N
XLogP2.72
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide (CID 95112229) is (3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide is CC[C@]1(N2CCN(C(=O)c3ccc(C(F)(F)F)s3)CC2)CCN(C(=O)NC)C1.
What is the InChIKey of (3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide?
The InChIKey is AYLZYDNHWHTOHH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25F3N4O2S/c1-3-17(6-7-24(12-17)16(27)22-2)25-10-8-23(9-11-25)15(26)13-4-5-14(28-13)18(19,20)21/h4-5H,3,6-12H2,1-2H3,(H,22,27)/t17-/m0/s1.
What are the key properties of (3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide?
(3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 95112229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).