N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide

C25H27F3N6O2 — CID 66686827

IUPACN-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide
SMILESCC(C)c1ncc2c(n1)CCC(C(=O)NCCNC(=O)c1cn(-c3ccccc3)nc1C(F)(F)F)C2
InChIInChI=1S/C25H27F3N6O2/c1-15(2)22-31-13-17-12-16(8-9-20(17)32-22)23(35)29-10-11-30-24(36)19-14-34(18-6-4-3-5-7-18)33-21(19)25(26,27)28/h3-7,13-16H,8-12H2,1-2H3,(H,29,35)(H,30,36)
InChIKeyKGMFOOORBMXRTG-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.46
Rot. Bonds7

About N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide

N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide (PubChem CID 66686827) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide
PubChem CID66686827
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC NameN-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide
SMILESCC(C)c1ncc2c(n1)CCC(C(=O)NCCNC(=O)c1cn(-c3ccccc3)nc1C(F)(F)F)C2
InChIInChI=1S/C25H27F3N6O2/c1-15(2)22-31-13-17-12-16(8-9-20(17)32-22)23(35)29-10-11-30-24(36)19-14-34(18-6-4-3-5-7-18)33-21(19)25(26,27)28/h3-7,13-16H,8-12H2,1-2H3,(H,29,35)(H,30,36)
InChIKeyKGMFOOORBMXRTG-UHFFFAOYSA-N
XLogP3.46
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
The IUPAC name of N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide (CID 66686827) is N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide.
What is the SMILES notation for N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
The canonical SMILES for N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide is CC(C)c1ncc2c(n1)CCC(C(=O)NCCNC(=O)c1cn(-c3ccccc3)nc1C(F)(F)F)C2.
What is the InChIKey of N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
The InChIKey is KGMFOOORBMXRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-15(2)22-31-13-17-12-16(8-9-20(17)32-22)23(35)29-10-11-30-24(36)19-14-34(18-6-4-3-5-7-18)33-21(19)25(26,27)28/h3-7,13-16H,8-12H2,1-2H3,(H,29,35)(H,30,36).
What are the key properties of N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide is sourced from PubChem (CID 66686827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).