methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate

C34H42FN3O4 — CID 25096597

IUPACmethyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CNC)cc3)C2)c1
InChIInChI=1S/C34H42FN3O4/c1-4-24-9-5-10-27(21-24)31-29(12-6-13-30(31)35)34(41,18-8-19-37-33(40)42-3)28-11-7-20-38(23-28)32(39)26-16-14-25(15-17-26)22-36-2/h5-6,9-10,12-17,21,28,36,41H,4,7-8,11,18-20,22-23H2,1-3H3,(H,37,40)/t28-,34?/m1/s1
InChIKeyRCBNOCBOHBFXIL-JSAORFSISA-N
MW575.73 g/mol
LogP5.65
Rot. Bonds11

About methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate

methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate (PubChem CID 25096597) has the molecular formula C34H42FN3O4 and a molecular weight of 575.73 g/mol. Its IUPAC name is methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate
PubChem CID25096597
Molecular FormulaC34H42FN3O4
Molecular Weight575.73 g/mol
Exact Mass575.32
IUPAC Namemethyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CNC)cc3)C2)c1
InChIInChI=1S/C34H42FN3O4/c1-4-24-9-5-10-27(21-24)31-29(12-6-13-30(31)35)34(41,18-8-19-37-33(40)42-3)28-11-7-20-38(23-28)32(39)26-16-14-25(15-17-26)22-36-2/h5-6,9-10,12-17,21,28,36,41H,4,7-8,11,18-20,22-23H2,1-3H3,(H,37,40)/t28-,34?/m1/s1
InChIKeyRCBNOCBOHBFXIL-JSAORFSISA-N
XLogP5.65
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.73
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate (CID 25096597) is methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate is CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CNC)cc3)C2)c1.
What is the InChIKey of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?
The InChIKey is RCBNOCBOHBFXIL-JSAORFSISA-N. The full InChI is InChI=1S/C34H42FN3O4/c1-4-24-9-5-10-27(21-24)31-29(12-6-13-30(31)35)34(41,18-8-19-37-33(40)42-3)28-11-7-20-38(23-28)32(39)26-16-14-25(15-17-26)22-36-2/h5-6,9-10,12-17,21,28,36,41H,4,7-8,11,18-20,22-23H2,1-3H3,(H,37,40)/t28-,34?/m1/s1.
What are the key properties of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 575.73 g/mol, XLogP of 5.65, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 25096597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).