N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C27H30F2N2O2S — CID 57462762

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc3c(s2)CCC3)c1
InChIInChI=1S/C27H30F2N2O2S/c1-2-17-5-3-6-18(9-17)15-30-16-24(32)23(12-19-10-21(28)14-22(29)11-19)31-27(33)26-13-20-7-4-8-25(20)34-26/h3,5-6,9-11,13-14,23-24,30,32H,2,4,7-8,12,15-16H2,1H3,(H,31,33)/t23-,24-/m0/s1
InChIKeyOOFVIYCWYCUFBN-ZEQRLZLVSA-N
MW484.61 g/mol
LogP4.57
Rot. Bonds10

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 57462762) has the molecular formula C27H30F2N2O2S and a molecular weight of 484.61 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID57462762
Molecular FormulaC27H30F2N2O2S
Molecular Weight484.61 g/mol
Exact Mass484.20
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc3c(s2)CCC3)c1
InChIInChI=1S/C27H30F2N2O2S/c1-2-17-5-3-6-18(9-17)15-30-16-24(32)23(12-19-10-21(28)14-22(29)11-19)31-27(33)26-13-20-7-4-8-25(20)34-26/h3,5-6,9-11,13-14,23-24,30,32H,2,4,7-8,12,15-16H2,1H3,(H,31,33)/t23-,24-/m0/s1
InChIKeyOOFVIYCWYCUFBN-ZEQRLZLVSA-N
XLogP4.57
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide
CID 10228452
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide
CID 21086972
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide
CID 76551865
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 21086747
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 10300335
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide
CID 68608231
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 57462762) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc3c(s2)CCC3)c1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is OOFVIYCWYCUFBN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H30F2N2O2S/c1-2-17-5-3-6-18(9-17)15-30-16-24(32)23(12-19-10-21(28)14-22(29)11-19)31-27(33)26-13-20-7-4-8-25(20)34-26/h3,5-6,9-11,13-14,23-24,30,32H,2,4,7-8,12,15-16H2,1H3,(H,31,33)/t23-,24-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 484.61 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 57462762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).