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PTYHYMCDJLJYLH-UHFFFAOYSA-N

C29H28F3N5O2 — CID 54577031

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[1-[4-(3-aminopropanoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)CCN)cc2)n1
InChIInChI=1S/C29H28F3N5O2/c1-34-27(38)15-12-24-18-26(37(36-24)25-13-10-23(11-14-25)35-28(39)16-17-33)21-4-2-19(3-5-21)20-6-8-22(9-7-20)29(30,31)32/h2-11,13-14,18H,12,15-17,33H2,1H3,(H,34,38)(H,35,39)
InChIKeyPTYHYMCDJLJYLH-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.19
Rot. Bonds9

About PTYHYMCDJLJYLH-UHFFFAOYSA-N

PTYHYMCDJLJYLH-UHFFFAOYSA-N (PubChem CID 54577031) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 3-[1-[4-(3-aminopropanoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide.

Molecular Properties

Compound NamePTYHYMCDJLJYLH-UHFFFAOYSA-N
PubChem CID54577031
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC Name3-[1-[4-(3-aminopropanoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)CCN)cc2)n1
InChIInChI=1S/C29H28F3N5O2/c1-34-27(38)15-12-24-18-26(37(36-24)25-13-10-23(11-14-25)35-28(39)16-17-33)21-4-2-19(3-5-21)20-6-8-22(9-7-20)29(30,31)32/h2-11,13-14,18H,12,15-17,33H2,1H3,(H,34,38)(H,35,39)
InChIKeyPTYHYMCDJLJYLH-UHFFFAOYSA-N
XLogP5.19
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of PTYHYMCDJLJYLH-UHFFFAOYSA-N?
The IUPAC name of PTYHYMCDJLJYLH-UHFFFAOYSA-N (CID 54577031) is 3-[1-[4-(3-aminopropanoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide.
What is the SMILES notation for PTYHYMCDJLJYLH-UHFFFAOYSA-N?
The canonical SMILES for PTYHYMCDJLJYLH-UHFFFAOYSA-N is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)CCN)cc2)n1.
What is the InChIKey of PTYHYMCDJLJYLH-UHFFFAOYSA-N?
The InChIKey is PTYHYMCDJLJYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-34-27(38)15-12-24-18-26(37(36-24)25-13-10-23(11-14-25)35-28(39)16-17-33)21-4-2-19(3-5-21)20-6-8-22(9-7-20)29(30,31)32/h2-11,13-14,18H,12,15-17,33H2,1H3,(H,34,38)(H,35,39).
What are the key properties of PTYHYMCDJLJYLH-UHFFFAOYSA-N?
PTYHYMCDJLJYLH-UHFFFAOYSA-N has a molecular weight of 535.57 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for PTYHYMCDJLJYLH-UHFFFAOYSA-N is sourced from PubChem (CID 54577031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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