3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide

C28H36F3N5O2 — CID 45271111

IUPAC3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide
SMILESO=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC(C(=O)N2CCCC2)C1
InChIInChI=1S/C28H36F3N5O2/c29-28(30,31)23-5-7-25(8-6-23)35-17-9-21(19-35)18-33-15-10-24(11-16-33)32-27(38)36-14-3-4-22(20-36)26(37)34-12-1-2-13-34/h5-9,17,19,22,24H,1-4,10-16,18,20H2,(H,32,38)
InChIKeyFFPXRAZWOIIMNJ-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.50
Rot. Bonds5

About 3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide

3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide (PubChem CID 45271111) has the molecular formula C28H36F3N5O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide
PubChem CID45271111
Molecular FormulaC28H36F3N5O2
Molecular Weight531.62 g/mol
Exact Mass531.28
IUPAC Name3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide
SMILESO=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC(C(=O)N2CCCC2)C1
InChIInChI=1S/C28H36F3N5O2/c29-28(30,31)23-5-7-25(8-6-23)35-17-9-21(19-35)18-33-15-10-24(11-16-33)32-27(38)36-14-3-4-22(20-36)26(37)34-12-1-2-13-34/h5-9,17,19,22,24H,1-4,10-16,18,20H2,(H,32,38)
InChIKeyFFPXRAZWOIIMNJ-UHFFFAOYSA-N
XLogP4.50
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide?
The IUPAC name of 3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide (CID 45271111) is 3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for 3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide?
The canonical SMILES for 3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide is O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC(C(=O)N2CCCC2)C1.
What is the InChIKey of 3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide?
The InChIKey is FFPXRAZWOIIMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N5O2/c29-28(30,31)23-5-7-25(8-6-23)35-17-9-21(19-35)18-33-15-10-24(11-16-33)32-27(38)36-14-3-4-22(20-36)26(37)34-12-1-2-13-34/h5-9,17,19,22,24H,1-4,10-16,18,20H2,(H,32,38).
What are the key properties of 3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide?
3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidine-1-carbonyl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 45271111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).