3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide

C27H29F6N3O — CID 44547724

IUPAC3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide
SMILESO=C(NC1(c2cccc(C(F)(F)F)c2)CC1)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F6N3O/c28-26(29,30)20-5-3-4-19(16-20)25(8-9-25)34-24(37)18-14-21(27(31,32)33)17-23(15-18)36-12-6-22(7-13-36)35-10-1-2-11-35/h3-5,14-17,22H,1-2,6-13H2,(H,34,37)
InChIKeyPSECKKKRGJVJNM-UHFFFAOYSA-N
MW525.54 g/mol
LogP6.21
Rot. Bonds5

About 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide

3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide (PubChem CID 44547724) has the molecular formula C27H29F6N3O and a molecular weight of 525.54 g/mol. Its IUPAC name is 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide.

Molecular Properties

Compound Name3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide
PubChem CID44547724
Molecular FormulaC27H29F6N3O
Molecular Weight525.54 g/mol
Exact Mass525.22
IUPAC Name3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide
SMILESO=C(NC1(c2cccc(C(F)(F)F)c2)CC1)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F6N3O/c28-26(29,30)20-5-3-4-19(16-20)25(8-9-25)34-24(37)18-14-21(27(31,32)33)17-23(15-18)36-12-6-22(7-13-36)35-10-1-2-11-35/h3-5,14-17,22H,1-2,6-13H2,(H,34,37)
InChIKeyPSECKKKRGJVJNM-UHFFFAOYSA-N
XLogP6.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide?
The IUPAC name of 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide (CID 44547724) is 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide.
What is the SMILES notation for 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide?
The canonical SMILES for 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide is O=C(NC1(c2cccc(C(F)(F)F)c2)CC1)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide?
The InChIKey is PSECKKKRGJVJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N3O/c28-26(29,30)20-5-3-4-19(16-20)25(8-9-25)34-24(37)18-14-21(27(31,32)33)17-23(15-18)36-12-6-22(7-13-36)35-10-1-2-11-35/h3-5,14-17,22H,1-2,6-13H2,(H,34,37).
What are the key properties of 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide?
3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide has a molecular weight of 525.54 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide is sourced from PubChem (CID 44547724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).