6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C40H53F3N4O5S — CID 46236648

IUPAC6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCC(N(C)C5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H52N4O3S.C2HF3O2/c1-28-12-13-30-27-35(46-34(30)25-28)36(43)40-38(18-6-7-19-38)37(44)39-31(26-29-9-4-3-5-10-29)11-8-20-42-21-14-32(15-22-42)41(2)33-16-23-45-24-17-33;3-2(4,5)1(6)7/h3-5,9-10,12-13,25,27,31-33H,6-8,11,14-24,26H2,1-2H3,(H,39,44)(H,40,43);(H,6,7)/t31-;/m0./s1
InChIKeyKBPCOSWKQLUIRH-YNMZEGNTSA-N
MW758.95 g/mol
LogP6.97
Rot. Bonds12

About 6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46236648) has the molecular formula C40H53F3N4O5S and a molecular weight of 758.95 g/mol. Its IUPAC name is 6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID46236648
Molecular FormulaC40H53F3N4O5S
Molecular Weight758.95 g/mol
Exact Mass758.37
IUPAC Name6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCC(N(C)C5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H52N4O3S.C2HF3O2/c1-28-12-13-30-27-35(46-34(30)25-28)36(43)40-38(18-6-7-19-38)37(44)39-31(26-29-9-4-3-5-10-29)11-8-20-42-21-14-32(15-22-42)41(2)33-16-23-45-24-17-33;3-2(4,5)1(6)7/h3-5,9-10,12-13,25,27,31-33H,6-8,11,14-24,26H2,1-2H3,(H,39,44)(H,40,43);(H,6,7)/t31-;/m0./s1
InChIKeyKBPCOSWKQLUIRH-YNMZEGNTSA-N
XLogP6.97
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.95
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 46236648) is 6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCC(N(C)C5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KBPCOSWKQLUIRH-YNMZEGNTSA-N. The full InChI is InChI=1S/C38H52N4O3S.C2HF3O2/c1-28-12-13-30-27-35(46-34(30)25-28)36(43)40-38(18-6-7-19-38)37(44)39-31(26-29-9-4-3-5-10-29)11-8-20-42-21-14-32(15-22-42)41(2)33-16-23-45-24-17-33;3-2(4,5)1(6)7/h3-5,9-10,12-13,25,27,31-33H,6-8,11,14-24,26H2,1-2H3,(H,39,44)(H,40,43);(H,6,7)/t31-;/m0./s1.
What are the key properties of 6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 758.95 g/mol, XLogP of 6.97, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-[[(2S)-5-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46236648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).