N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide

C25H30F3N3O2 — CID 118711005

IUPACN-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide
SMILESCN1CCC(N2CC[C@H](NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4)cc3)C2)CC1
InChIInChI=1S/C25H30F3N3O2/c1-30-13-11-22(12-14-30)31-15-10-21(16-31)29-24(32)19-4-2-18(3-5-19)17-33-23-8-6-20(7-9-23)25(26,27)28/h2-9,21-22H,10-17H2,1H3,(H,29,32)/t21-/m0/s1
InChIKeyRVRQRQKTOQUXNF-NRFANRHFSA-N
MW461.53 g/mol
LogP4.18
Rot. Bonds6

About N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide

N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide (PubChem CID 118711005) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide
PubChem CID118711005
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC NameN-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide
SMILESCN1CCC(N2CC[C@H](NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4)cc3)C2)CC1
InChIInChI=1S/C25H30F3N3O2/c1-30-13-11-22(12-14-30)31-15-10-21(16-31)29-24(32)19-4-2-18(3-5-19)17-33-23-8-6-20(7-9-23)25(26,27)28/h2-9,21-22H,10-17H2,1H3,(H,29,32)/t21-/m0/s1
InChIKeyRVRQRQKTOQUXNF-NRFANRHFSA-N
XLogP4.18
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide?
The IUPAC name of N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide (CID 118711005) is N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide.
What is the SMILES notation for N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide?
The canonical SMILES for N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide is CN1CCC(N2CC[C@H](NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4)cc3)C2)CC1.
What is the InChIKey of N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide?
The InChIKey is RVRQRQKTOQUXNF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c1-30-13-11-22(12-14-30)31-15-10-21(16-31)29-24(32)19-4-2-18(3-5-19)17-33-23-8-6-20(7-9-23)25(26,27)28/h2-9,21-22H,10-17H2,1H3,(H,29,32)/t21-/m0/s1.
What are the key properties of N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide?
N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide has a molecular weight of 461.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide is sourced from PubChem (CID 118711005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).