1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide

C36H47FN4O4 — CID 44577899

IUPAC1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIInChI=1S/C36H47FN4O4/c37-31-11-8-27(9-12-31)10-13-33(42)40-36(18-4-5-19-36)35(44)39-32(24-28-6-2-1-3-7-28)34(43)38-25-29-14-20-41(21-15-29)26-30-16-22-45-23-17-30/h1-3,6-13,29-30,32H,4-5,14-26H2,(H,38,43)(H,39,44)(H,40,42)/b13-10+/t32-/m1/s1
InChIKeyDVVSJZVXJLHMOI-AYOQVULOSA-N
MW618.79 g/mol
LogP4.25
Rot. Bonds12

About 1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide

1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide (PubChem CID 44577899) has the molecular formula C36H47FN4O4 and a molecular weight of 618.79 g/mol. Its IUPAC name is 1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
PubChem CID44577899
Molecular FormulaC36H47FN4O4
Molecular Weight618.79 g/mol
Exact Mass618.36
IUPAC Name1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIInChI=1S/C36H47FN4O4/c37-31-11-8-27(9-12-31)10-13-33(42)40-36(18-4-5-19-36)35(44)39-32(24-28-6-2-1-3-7-28)34(43)38-25-29-14-20-41(21-15-29)26-30-16-22-45-23-17-30/h1-3,6-13,29-30,32H,4-5,14-26H2,(H,38,43)(H,39,44)(H,40,42)/b13-10+/t32-/m1/s1
InChIKeyDVVSJZVXJLHMOI-AYOQVULOSA-N
XLogP4.25
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.79
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of 1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide (CID 44577899) is 1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide is O=C(/C=C/c1ccc(F)cc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1.
What is the InChIKey of 1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?
The InChIKey is DVVSJZVXJLHMOI-AYOQVULOSA-N. The full InChI is InChI=1S/C36H47FN4O4/c37-31-11-8-27(9-12-31)10-13-33(42)40-36(18-4-5-19-36)35(44)39-32(24-28-6-2-1-3-7-28)34(43)38-25-29-14-20-41(21-15-29)26-30-16-22-45-23-17-30/h1-3,6-13,29-30,32H,4-5,14-26H2,(H,38,43)(H,39,44)(H,40,42)/b13-10+/t32-/m1/s1.
What are the key properties of 1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?
1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 618.79 g/mol, XLogP of 4.25, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 44577899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).