N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane

About N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane

N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane (PubChem CID 171513578) has the molecular formula C33H37ClF3N9O5 and a molecular weight of 732.16 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane.

Molecular Properties

Compound Name	N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane
PubChem CID	171513578
Molecular Formula	C33H37ClF3N9O5
Molecular Weight	732.16 g/mol
Exact Mass	731.26
IUPAC Name	N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane
SMILES	CC.Cc1ncnc(C(=O)N2CCN(c3c4n(c5nc(C6=CCOCC6)nn5c3=O)CCC4)CC2)c1O.O=CNc1ccc(C(F)(F)F)cc1Cl
InChI	InChI=1S/C23H26N8O4.C8H5ClF3NO.C2H6/c1-14-19(32)17(25-13-24-14)21(33)29-9-7-28(8-10-29)18-16-3-2-6-30(16)23-26-20(27-31(23)22(18)34)15-4-11-35-12-5-15;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14;1-2/h4,13,32H,2-3,5-12H2,1H3;1-4H,(H,13,14);1-2H3
InChIKey	ACRUGSHULDQJNK-UHFFFAOYSA-N
XLogP	4.36
TPSA	160.08 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	5
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.16
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane (CID 171513578) is N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane is CC.Cc1ncnc(C(=O)N2CCN(c3c4n(c5nc(C6=CCOCC6)nn5c3=O)CCC4)CC2)c1O.O=CNc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane?

The InChIKey is ACRUGSHULDQJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O4.C8H5ClF3NO.C2H6/c1-14-19(32)17(25-13-24-14)21(33)29-9-7-28(8-10-29)18-16-3-2-6-30(16)23-26-20(27-31(23)22(18)34)15-4-11-35-12-5-15;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14;1-2/h4,13,32H,2-3,5-12H2,1H3;1-4H,(H,13,14);1-2H3.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane?

N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane has a molecular weight of 732.16 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane is sourced from PubChem (CID 171513578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).