N-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C20H22F3NOS — CID 3247443

IUPACN-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1cccs1)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H22F3NOS/c1-2-3-7-13-12-15(13)18(24-19(25)17-10-6-11-26-17)14-8-4-5-9-16(14)20(21,22)23/h4-6,8-11,13,15,18H,2-3,7,12H2,1H3,(H,24,25)/t13-,15-,18+/m1/s1
InChIKeyJXSYUXHRBCHJFM-SIIHOXLZSA-N
MW381.46 g/mol
LogP6.06
Rot. Bonds7

About N-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

N-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 3247443) has the molecular formula C20H22F3NOS and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID3247443
Molecular FormulaC20H22F3NOS
Molecular Weight381.46 g/mol
Exact Mass381.14
IUPAC NameN-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1cccs1)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H22F3NOS/c1-2-3-7-13-12-15(13)18(24-19(25)17-10-6-11-26-17)14-8-4-5-9-16(14)20(21,22)23/h4-6,8-11,13,15,18H,2-3,7,12H2,1H3,(H,24,25)/t13-,15-,18+/m1/s1
InChIKeyJXSYUXHRBCHJFM-SIIHOXLZSA-N
XLogP6.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.46
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 3247443) is N-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1cccs1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is JXSYUXHRBCHJFM-SIIHOXLZSA-N. The full InChI is InChI=1S/C20H22F3NOS/c1-2-3-7-13-12-15(13)18(24-19(25)17-10-6-11-26-17)14-8-4-5-9-16(14)20(21,22)23/h4-6,8-11,13,15,18H,2-3,7,12H2,1H3,(H,24,25)/t13-,15-,18+/m1/s1.
What are the key properties of N-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
N-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 3247443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).