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RMNIHMHXDGNMSM-UHFFFAOYSA-N

C28H26F3N5O2 — CID 54577029

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

IUPAC1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide
SMILESCCNC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)CCN)cc2)n1
InChIInChI=1S/C28H26F3N5O2/c1-2-33-27(38)24-17-25(36(35-24)23-13-11-22(12-14-23)34-26(37)15-16-32)20-5-3-18(4-6-20)19-7-9-21(10-8-19)28(29,30)31/h3-14,17H,2,15-16,32H2,1H3,(H,33,38)(H,34,37)
InChIKeyRMNIHMHXDGNMSM-UHFFFAOYSA-N
MW521.54 g/mol
LogP5.26
Rot. Bonds8

About RMNIHMHXDGNMSM-UHFFFAOYSA-N

RMNIHMHXDGNMSM-UHFFFAOYSA-N (PubChem CID 54577029) has the molecular formula C28H26F3N5O2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameRMNIHMHXDGNMSM-UHFFFAOYSA-N
PubChem CID54577029
Molecular FormulaC28H26F3N5O2
Molecular Weight521.54 g/mol
Exact Mass521.20
IUPAC Name1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide
SMILESCCNC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)CCN)cc2)n1
InChIInChI=1S/C28H26F3N5O2/c1-2-33-27(38)24-17-25(36(35-24)23-13-11-22(12-14-23)34-26(37)15-16-32)20-5-3-18(4-6-20)19-7-9-21(10-8-19)28(29,30)31/h3-14,17H,2,15-16,32H2,1H3,(H,33,38)(H,34,37)
InChIKeyRMNIHMHXDGNMSM-UHFFFAOYSA-N
XLogP5.26
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of RMNIHMHXDGNMSM-UHFFFAOYSA-N?
The IUPAC name of RMNIHMHXDGNMSM-UHFFFAOYSA-N (CID 54577029) is 1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for RMNIHMHXDGNMSM-UHFFFAOYSA-N?
The canonical SMILES for RMNIHMHXDGNMSM-UHFFFAOYSA-N is CCNC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)CCN)cc2)n1.
What is the InChIKey of RMNIHMHXDGNMSM-UHFFFAOYSA-N?
The InChIKey is RMNIHMHXDGNMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2/c1-2-33-27(38)24-17-25(36(35-24)23-13-11-22(12-14-23)34-26(37)15-16-32)20-5-3-18(4-6-20)19-7-9-21(10-8-19)28(29,30)31/h3-14,17H,2,15-16,32H2,1H3,(H,33,38)(H,34,37).
What are the key properties of RMNIHMHXDGNMSM-UHFFFAOYSA-N?
RMNIHMHXDGNMSM-UHFFFAOYSA-N has a molecular weight of 521.54 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for RMNIHMHXDGNMSM-UHFFFAOYSA-N is sourced from PubChem (CID 54577029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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