(2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C17H21F3N2O2S — CID 94076044

IUPAC(2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCCN1C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H21F3N2O2S/c18-17(19,20)10-21-15(23)12-6-4-8-22(12)16(24)14-9-11-5-2-1-3-7-13(11)25-14/h9,12H,1-8,10H2,(H,21,23)/t12-/m1/s1
InChIKeyWKQSXYRZOYNGBG-GFCCVEGCSA-N
MW374.43 g/mol
LogP3.30
Rot. Bonds3

About (2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 94076044) has the molecular formula C17H21F3N2O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is (2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID94076044
Molecular FormulaC17H21F3N2O2S
Molecular Weight374.43 g/mol
Exact Mass374.13
IUPAC Name(2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCCN1C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H21F3N2O2S/c18-17(19,20)10-21-15(23)12-6-4-8-22(12)16(24)14-9-11-5-2-1-3-7-13(11)25-14/h9,12H,1-8,10H2,(H,21,23)/t12-/m1/s1
InChIKeyWKQSXYRZOYNGBG-GFCCVEGCSA-N
XLogP3.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide
CID 96529077
2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 123428236
N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 97010561
[2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 80677081
1-(3,5-dimethoxy-4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669558
(2R,3R)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122114768
1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 138992339
(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride
CID 120571289
(3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124513461
(2S)-1-[(1S)-2,3-dihydro-1H-indene-1-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 95299874
1-(3-pyridin-2-ylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 134798830
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 55805135

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 94076044) is (2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1CCCN1C(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of (2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is WKQSXYRZOYNGBG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21F3N2O2S/c18-17(19,20)10-21-15(23)12-6-4-8-22(12)16(24)14-9-11-5-2-1-3-7-13(11)25-14/h9,12H,1-8,10H2,(H,21,23)/t12-/m1/s1.
What are the key properties of (2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 374.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 94076044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).