1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C25H28F3N3O2 — CID 24983121

IUPAC1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCc1ccccc1C(=O)N1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)CC1
InChIInChI=1S/C25H28F3N3O2/c1-17-6-2-3-7-20(17)24(33)31-14-10-18(11-15-31)23(32)29-21-16-19(25(26,27)28)8-9-22(21)30-12-4-5-13-30/h2-3,6-9,16,18H,4-5,10-15H2,1H3,(H,29,32)
InChIKeyCXRMJLSAFLGFHD-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.10
Rot. Bonds4

About 1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide

1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 24983121) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID24983121
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCc1ccccc1C(=O)N1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)CC1
InChIInChI=1S/C25H28F3N3O2/c1-17-6-2-3-7-20(17)24(33)31-14-10-18(11-15-31)23(32)29-21-16-19(25(26,27)28)8-9-22(21)30-12-4-5-13-30/h2-3,6-9,16,18H,4-5,10-15H2,1H3,(H,29,32)
InChIKeyCXRMJLSAFLGFHD-UHFFFAOYSA-N
XLogP5.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 24983121) is 1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide is Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)CC1.
What is the InChIKey of 1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is CXRMJLSAFLGFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-17-6-2-3-7-20(17)24(33)31-14-10-18(11-15-31)23(32)29-21-16-19(25(26,27)28)8-9-22(21)30-12-4-5-13-30/h2-3,6-9,16,18H,4-5,10-15H2,1H3,(H,29,32).
What are the key properties of 1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 24983121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).