N-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide

C17H23F3N2O3S — CID 99788794

IUPACN-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NC[C@]1(O)CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C17H23F3N2O3S/c18-17(19,20)13-3-1-6-16(25,9-13)11-22-14(23)4-2-7-21-15(24)12-5-8-26-10-12/h5,8,10,13,25H,1-4,6-7,9,11H2,(H,21,24)(H,22,23)/t13-,16+/m1/s1
InChIKeyCFFRRLDQGGQIDR-CJNGLKHVSA-N
MW392.44 g/mol
LogP2.86
Rot. Bonds7

About N-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 99788794) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID99788794
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC NameN-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NC[C@]1(O)CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C17H23F3N2O3S/c18-17(19,20)13-3-1-6-16(25,9-13)11-22-14(23)4-2-7-21-15(24)12-5-8-26-10-12/h5,8,10,13,25H,1-4,6-7,9,11H2,(H,21,24)(H,22,23)/t13-,16+/m1/s1
InChIKeyCFFRRLDQGGQIDR-CJNGLKHVSA-N
XLogP2.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide (CID 99788794) is N-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)NC[C@]1(O)CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of N-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is CFFRRLDQGGQIDR-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H23F3N2O3S/c18-17(19,20)13-3-1-6-16(25,9-13)11-22-14(23)4-2-7-21-15(24)12-5-8-26-10-12/h5,8,10,13,25H,1-4,6-7,9,11H2,(H,21,24)(H,22,23)/t13-,16+/m1/s1.
What are the key properties of N-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,3R)-1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 99788794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).