3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide

C25H14F9N5O3 — CID 25117350

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
SMILESO=C(CC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1-c1nn[nH]n1
InChIInChI=1S/C25H14F9N5O3/c26-23(27,28)15-7-14(8-16(10-15)24(29,30)31)20(40)11-21(41)35-19-6-3-13(9-18(19)22-36-38-39-37-22)12-1-4-17(5-2-12)42-25(32,33)34/h1-10H,11H2,(H,35,41)(H,36,37,38,39)
InChIKeyDAMKTPYGVMOIGZ-UHFFFAOYSA-N
MW603.40 g/mol
LogP6.68
Rot. Bonds7

About 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide

3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide (PubChem CID 25117350) has the molecular formula C25H14F9N5O3 and a molecular weight of 603.40 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
PubChem CID25117350
Molecular FormulaC25H14F9N5O3
Molecular Weight603.40 g/mol
Exact Mass603.10
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
SMILESO=C(CC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1-c1nn[nH]n1
InChIInChI=1S/C25H14F9N5O3/c26-23(27,28)15-7-14(8-16(10-15)24(29,30)31)20(40)11-21(41)35-19-6-3-13(9-18(19)22-36-38-39-37-22)12-1-4-17(5-2-12)42-25(32,33)34/h1-10H,11H2,(H,35,41)(H,36,37,38,39)
InChIKeyDAMKTPYGVMOIGZ-UHFFFAOYSA-N
XLogP6.68
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.40
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide (CID 25117350) is 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide is O=C(CC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1-c1nn[nH]n1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide?
The InChIKey is DAMKTPYGVMOIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F9N5O3/c26-23(27,28)15-7-14(8-16(10-15)24(29,30)31)20(40)11-21(41)35-19-6-3-13(9-18(19)22-36-38-39-37-22)12-1-4-17(5-2-12)42-25(32,33)34/h1-10H,11H2,(H,35,41)(H,36,37,38,39).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide?
3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide has a molecular weight of 603.40 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide is sourced from PubChem (CID 25117350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).