(6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride

About (6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride

(6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride (PubChem CID 70237886) has the molecular formula C33H38ClF3N4O2 and a molecular weight of 615.14 g/mol. Its IUPAC name is (6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name	(6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride
PubChem CID	70237886
Molecular Formula	C33H38ClF3N4O2
Molecular Weight	615.14 g/mol
Exact Mass	614.26
IUPAC Name	(6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride
SMILES	C[C@H](c1ccccc1)N1CC[C@@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)C1=O.Cl
InChI	InChI=1S/C33H37F3N4O2.ClH/c1-23(24-6-3-2-4-7-24)39-21-16-31(27-10-13-29(35)30(36)22-27)40(33(39)42)32(41)37-17-5-18-38-19-14-26(15-20-38)25-8-11-28(34)12-9-25;/h2-4,6-13,22-23,26,31H,5,14-21H2,1H3,(H,37,41);1H/t23-,31+;/m1./s1
InChIKey	XXJRZSGCSIAOEH-JWBZVWOHSA-N
XLogP	7.43
TPSA	55.89 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.14
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride?

The IUPAC name of (6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride (CID 70237886) is (6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride.

What is the SMILES notation for (6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride?

The canonical SMILES for (6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride is C[C@H](c1ccccc1)N1CC[C@@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)C1=O.Cl.

What is the InChIKey of (6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride?

The InChIKey is XXJRZSGCSIAOEH-JWBZVWOHSA-N. The full InChI is InChI=1S/C33H37F3N4O2.ClH/c1-23(24-6-3-2-4-7-24)39-21-16-31(27-10-13-29(35)30(36)22-27)40(33(39)42)32(41)37-17-5-18-38-19-14-26(15-20-38)25-8-11-28(34)12-9-25;/h2-4,6-13,22-23,26,31H,5,14-21H2,1H3,(H,37,41);1H/t23-,31+;/m1./s1.

What are the key properties of (6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride?

(6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride has a molecular weight of 615.14 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride is sourced from PubChem (CID 70237886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).