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

C24H25F6N3O — CID 44546661

IUPACN-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6N3O/c25-23(26,27)17-5-3-4-16(12-17)22(34)31-19-13-18(24(28,29)30)14-21(15-19)33-10-6-20(7-11-33)32-8-1-2-9-32/h3-5,12-15,20H,1-2,6-11H2,(H,31,34)
InChIKeySICRXINMTYWPHY-UHFFFAOYSA-N
MW485.47 g/mol
LogP6.04
Rot. Bonds4

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

N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 44546661) has the molecular formula C24H25F6N3O and a molecular weight of 485.47 g/mol. Its IUPAC name is N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID44546661
Molecular FormulaC24H25F6N3O
Molecular Weight485.47 g/mol
Exact Mass485.19
IUPAC NameN-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6N3O/c25-23(26,27)17-5-3-4-16(12-17)22(34)31-19-13-18(24(28,29)30)14-21(15-19)33-10-6-20(7-11-33)32-8-1-2-9-32/h3-5,12-15,20H,1-2,6-11H2,(H,31,34)
InChIKeySICRXINMTYWPHY-UHFFFAOYSA-N
XLogP6.04
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide (CID 44546661) is N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SICRXINMTYWPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6N3O/c25-23(26,27)17-5-3-4-16(12-17)22(34)31-19-13-18(24(28,29)30)14-21(15-19)33-10-6-20(7-11-33)32-8-1-2-9-32/h3-5,12-15,20H,1-2,6-11H2,(H,31,34).
What are the key properties of N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide?
N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 485.47 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44546661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).