N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide

C37H45F3N4O4S — CID 23627059

IUPACN-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C37H45F3N4O4S/c38-37(39,40)29-9-8-28-21-32(49-31(28)22-29)34(46)43-36(14-4-5-15-36)35(47)42-30(20-25-6-2-1-3-7-25)33(45)41-23-26-10-16-44(17-11-26)24-27-12-18-48-19-13-27/h1-3,6-9,21-22,26-27,30H,4-5,10-20,23-24H2,(H,41,45)(H,42,47)(H,43,46)/t30-/m1/s1
InChIKeyAPGKRIOUNGEFML-SSEXGKCCSA-N
MW698.85 g/mol
LogP5.95
Rot. Bonds11

About N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide

N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 23627059) has the molecular formula C37H45F3N4O4S and a molecular weight of 698.85 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
PubChem CID23627059
Molecular FormulaC37H45F3N4O4S
Molecular Weight698.85 g/mol
Exact Mass698.31
IUPAC NameN-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C37H45F3N4O4S/c38-37(39,40)29-9-8-28-21-32(49-31(28)22-29)34(46)43-36(14-4-5-15-36)35(47)42-30(20-25-6-2-1-3-7-25)33(45)41-23-26-10-16-44(17-11-26)24-27-12-18-48-19-13-27/h1-3,6-9,21-22,26-27,30H,4-5,10-20,23-24H2,(H,41,45)(H,42,47)(H,43,46)/t30-/m1/s1
InChIKeyAPGKRIOUNGEFML-SSEXGKCCSA-N
XLogP5.95
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.85
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 23627059) is N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is APGKRIOUNGEFML-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H45F3N4O4S/c38-37(39,40)29-9-8-28-21-32(49-31(28)22-29)34(46)43-36(14-4-5-15-36)35(47)42-30(20-25-6-2-1-3-7-25)33(45)41-23-26-10-16-44(17-11-26)24-27-12-18-48-19-13-27/h1-3,6-9,21-22,26-27,30H,4-5,10-20,23-24H2,(H,41,45)(H,42,47)(H,43,46)/t30-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 698.85 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23627059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).