N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C16H21F3N2OS — CID 97010561

IUPACN-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(N[C@@H]1CCN(CC(F)(F)F)C1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H21F3N2OS/c17-16(18,19)10-21-7-6-12(9-21)20-15(22)14-8-11-4-2-1-3-5-13(11)23-14/h8,12H,1-7,9-10H2,(H,20,22)/t12-/m1/s1
InChIKeyPXDDROMPOUCFHY-GFCCVEGCSA-N
MW346.42 g/mol
LogP3.38
Rot. Bonds3

About N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 97010561) has the molecular formula C16H21F3N2OS and a molecular weight of 346.42 g/mol. Its IUPAC name is N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID97010561
Molecular FormulaC16H21F3N2OS
Molecular Weight346.42 g/mol
Exact Mass346.13
IUPAC NameN-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(N[C@@H]1CCN(CC(F)(F)F)C1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H21F3N2OS/c17-16(18,19)10-21-7-6-12(9-21)20-15(22)14-8-11-4-2-1-3-5-13(11)23-14/h8,12H,1-7,9-10H2,(H,20,22)/t12-/m1/s1
InChIKeyPXDDROMPOUCFHY-GFCCVEGCSA-N
XLogP3.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 95172740
N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 56568813
3-hydroxy-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 94889885
N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 16589845
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 55690908
N-(4-oxocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43652917
N-(1-ethylsulfonylpiperidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 31835472
N-[1-(furan-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 38212637
N-piperidin-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide;hydrochloride
CID 119425525
N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 27710092
N-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 97010561) is N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is O=C(N[C@@H]1CCN(CC(F)(F)F)C1)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is PXDDROMPOUCFHY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21F3N2OS/c17-16(18,19)10-21-7-6-12(9-21)20-15(22)14-8-11-4-2-1-3-5-13(11)23-14/h8,12H,1-7,9-10H2,(H,20,22)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 346.42 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 97010561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).