DAEOMHNAYZFAFQ-UHFFFAOYSA-N

C31H32F3N5O2 — CID 54577248

IUPAC3-[1-[4-(3-aminopropanoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)CCN)cc2)n1
InChIInChI=1S/C31H32F3N5O2/c1-20(2)36-29(40)16-13-26-19-28(39(38-26)27-14-11-25(12-15-27)37-30(41)17-18-35)23-5-3-21(4-6-23)22-7-9-24(10-8-22)31(32,33)34/h3-12,14-15,19-20H,13,16-18,35H2,1-2H3,(H,36,40)(H,37,41)
InChIKeyDAEOMHNAYZFAFQ-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.97
Rot. Bonds10

About DAEOMHNAYZFAFQ-UHFFFAOYSA-N

DAEOMHNAYZFAFQ-UHFFFAOYSA-N (PubChem CID 54577248) has the molecular formula C31H32F3N5O2 and a molecular weight of 563.62 g/mol. Its IUPAC name is 3-[1-[4-(3-aminopropanoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameDAEOMHNAYZFAFQ-UHFFFAOYSA-N
PubChem CID54577248
Molecular FormulaC31H32F3N5O2
Molecular Weight563.62 g/mol
Exact Mass563.25
IUPAC Name3-[1-[4-(3-aminopropanoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)CCN)cc2)n1
InChIInChI=1S/C31H32F3N5O2/c1-20(2)36-29(40)16-13-26-19-28(39(38-26)27-14-11-25(12-15-27)37-30(41)17-18-35)23-5-3-21(4-6-23)22-7-9-24(10-8-22)31(32,33)34/h3-12,14-15,19-20H,13,16-18,35H2,1-2H3,(H,36,40)(H,37,41)
InChIKeyDAEOMHNAYZFAFQ-UHFFFAOYSA-N
XLogP5.97
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of DAEOMHNAYZFAFQ-UHFFFAOYSA-N?
The IUPAC name of DAEOMHNAYZFAFQ-UHFFFAOYSA-N (CID 54577248) is 3-[1-[4-(3-aminopropanoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for DAEOMHNAYZFAFQ-UHFFFAOYSA-N?
The canonical SMILES for DAEOMHNAYZFAFQ-UHFFFAOYSA-N is CC(C)NC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)CCN)cc2)n1.
What is the InChIKey of DAEOMHNAYZFAFQ-UHFFFAOYSA-N?
The InChIKey is DAEOMHNAYZFAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O2/c1-20(2)36-29(40)16-13-26-19-28(39(38-26)27-14-11-25(12-15-27)37-30(41)17-18-35)23-5-3-21(4-6-23)22-7-9-24(10-8-22)31(32,33)34/h3-12,14-15,19-20H,13,16-18,35H2,1-2H3,(H,36,40)(H,37,41).
What are the key properties of DAEOMHNAYZFAFQ-UHFFFAOYSA-N?
DAEOMHNAYZFAFQ-UHFFFAOYSA-N has a molecular weight of 563.62 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for DAEOMHNAYZFAFQ-UHFFFAOYSA-N is sourced from PubChem (CID 54577248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).