N-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide

C18H22F3N3O2 — CID 172887918

IUPACN-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C(=O)c2cn(C(C)C)cc2C(F)(F)F)CC12CC2
InChIInChI=1S/C18H22F3N3O2/c1-4-15(25)22-14-9-24(10-17(14)5-6-17)16(26)12-7-23(11(2)3)8-13(12)18(19,20)21/h4,7-8,11,14H,1,5-6,9-10H2,2-3H3,(H,22,25)
InChIKeyMTLDKUXXQFBFTN-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.99
Rot. Bonds4

About N-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide

N-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide (PubChem CID 172887918) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is N-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide
PubChem CID172887918
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC NameN-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C(=O)c2cn(C(C)C)cc2C(F)(F)F)CC12CC2
InChIInChI=1S/C18H22F3N3O2/c1-4-15(25)22-14-9-24(10-17(14)5-6-17)16(26)12-7-23(11(2)3)8-13(12)18(19,20)21/h4,7-8,11,14H,1,5-6,9-10H2,2-3H3,(H,22,25)
InChIKeyMTLDKUXXQFBFTN-UHFFFAOYSA-N
XLogP2.99
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide?
The IUPAC name of N-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide (CID 172887918) is N-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide.
What is the SMILES notation for N-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide?
The canonical SMILES for N-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide is C=CC(=O)NC1CN(C(=O)c2cn(C(C)C)cc2C(F)(F)F)CC12CC2.
What is the InChIKey of N-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide?
The InChIKey is MTLDKUXXQFBFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-4-15(25)22-14-9-24(10-17(14)5-6-17)16(26)12-7-23(11(2)3)8-13(12)18(19,20)21/h4,7-8,11,14H,1,5-6,9-10H2,2-3H3,(H,22,25).
What are the key properties of N-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide?
N-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide has a molecular weight of 369.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide is sourced from PubChem (CID 172887918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).