(5S,6S)-5-cyclopropyl-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-diazinane-1-carboxamide

About (5S,6S)-5-cyclopropyl-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-diazinane-1-carboxamide

(5S,6S)-5-cyclopropyl-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-diazinane-1-carboxamide (PubChem CID 10301347) has the molecular formula C28H33F3N4O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is (5S,6S)-5-cyclopropyl-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-diazinane-1-carboxamide.

Molecular Properties

Compound Name	(5S,6S)-5-cyclopropyl-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-diazinane-1-carboxamide
PubChem CID	10301347
Molecular Formula	C28H33F3N4O2
Molecular Weight	514.59 g/mol
Exact Mass	514.26
IUPAC Name	(5S,6S)-5-cyclopropyl-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-diazinane-1-carboxamide
SMILES	O=C(NCCCN1CCC(c2ccc(F)cc2)CC1)N1C(=O)NC[C@H](C2CC2)[C@H]1c1ccc(F)c(F)c1
InChI	InChI=1S/C28H33F3N4O2/c29-22-7-4-18(5-8-22)19-10-14-34(15-11-19)13-1-12-32-27(36)35-26(21-6-9-24(30)25(31)16-21)23(20-2-3-20)17-33-28(35)37/h4-9,16,19-20,23,26H,1-3,10-15,17H2,(H,32,36)(H,33,37)/t23-,26-/m1/s1
InChIKey	YRKTZVKSDHTXNM-ZEQKJWHPSA-N
XLogP	5.18
TPSA	64.68 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
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 (5S,6S)-5-cyclopropyl-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-diazinane-1-carboxamide?

The IUPAC name of (5S,6S)-5-cyclopropyl-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-diazinane-1-carboxamide (CID 10301347) is (5S,6S)-5-cyclopropyl-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-diazinane-1-carboxamide.

What is the SMILES notation for (5S,6S)-5-cyclopropyl-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-diazinane-1-carboxamide?

The canonical SMILES for (5S,6S)-5-cyclopropyl-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-diazinane-1-carboxamide is O=C(NCCCN1CCC(c2ccc(F)cc2)CC1)N1C(=O)NC[C@H](C2CC2)[C@H]1c1ccc(F)c(F)c1.

What is the InChIKey of (5S,6S)-5-cyclopropyl-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-diazinane-1-carboxamide?

The InChIKey is YRKTZVKSDHTXNM-ZEQKJWHPSA-N. The full InChI is InChI=1S/C28H33F3N4O2/c29-22-7-4-18(5-8-22)19-10-14-34(15-11-19)13-1-12-32-27(36)35-26(21-6-9-24(30)25(31)16-21)23(20-2-3-20)17-33-28(35)37/h4-9,16,19-20,23,26H,1-3,10-15,17H2,(H,32,36)(H,33,37)/t23-,26-/m1/s1.

What are the key properties of (5S,6S)-5-cyclopropyl-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-diazinane-1-carboxamide?

(5S,6S)-5-cyclopropyl-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-diazinane-1-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-5-cyclopropyl-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 10301347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).