1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione

C20H21ClF2N4O4 — CID 76821343

IUPAC1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione
SMILESO=C1NC(Nc2ccc(OC(F)F)cc2)N(Cc2ccc(Cl)cc2)C(=O)N1CCCO
InChIInChI=1S/C20H21ClF2N4O4/c21-14-4-2-13(3-5-14)12-27-18(25-19(29)26(20(27)30)10-1-11-28)24-15-6-8-16(9-7-15)31-17(22)23/h2-9,17-18,24,28H,1,10-12H2,(H,25,29)
InChIKeyCIYPWVQNMMUCIO-UHFFFAOYSA-N
MW454.86 g/mol
LogP3.67
Rot. Bonds9

About 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione

1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione (PubChem CID 76821343) has the molecular formula C20H21ClF2N4O4 and a molecular weight of 454.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione
PubChem CID76821343
Molecular FormulaC20H21ClF2N4O4
Molecular Weight454.86 g/mol
Exact Mass454.12
IUPAC Name1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione
SMILESO=C1NC(Nc2ccc(OC(F)F)cc2)N(Cc2ccc(Cl)cc2)C(=O)N1CCCO
InChIInChI=1S/C20H21ClF2N4O4/c21-14-4-2-13(3-5-14)12-27-18(25-19(29)26(20(27)30)10-1-11-28)24-15-6-8-16(9-7-15)31-17(22)23/h2-9,17-18,24,28H,1,10-12H2,(H,25,29)
InChIKeyCIYPWVQNMMUCIO-UHFFFAOYSA-N
XLogP3.67
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione (CID 76821343) is 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione is O=C1NC(Nc2ccc(OC(F)F)cc2)N(Cc2ccc(Cl)cc2)C(=O)N1CCCO.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione?
The InChIKey is CIYPWVQNMMUCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4O4/c21-14-4-2-13(3-5-14)12-27-18(25-19(29)26(20(27)30)10-1-11-28)24-15-6-8-16(9-7-15)31-17(22)23/h2-9,17-18,24,28H,1,10-12H2,(H,25,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione?
1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione has a molecular weight of 454.86 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-[4-(difluoromethoxy)anilino]-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).