N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide

C18H24F3N3O2 — CID 120605177

IUPACN-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide
SMILESCC(CC(=O)Nc1cc(CN)cc(C(F)(F)F)c1)NC(=O)C1CCCC1
InChIInChI=1S/C18H24F3N3O2/c1-11(23-17(26)13-4-2-3-5-13)6-16(25)24-15-8-12(10-22)7-14(9-15)18(19,20)21/h7-9,11,13H,2-6,10,22H2,1H3,(H,23,26)(H,24,25)
InChIKeyHZRXVIJQPSEKSF-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.19
Rot. Bonds6

About N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide

N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide (PubChem CID 120605177) has the molecular formula C18H24F3N3O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide
PubChem CID120605177
Molecular FormulaC18H24F3N3O2
Molecular Weight371.40 g/mol
Exact Mass371.18
IUPAC NameN-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide
SMILESCC(CC(=O)Nc1cc(CN)cc(C(F)(F)F)c1)NC(=O)C1CCCC1
InChIInChI=1S/C18H24F3N3O2/c1-11(23-17(26)13-4-2-3-5-13)6-16(25)24-15-8-12(10-22)7-14(9-15)18(19,20)21/h7-9,11,13H,2-6,10,22H2,1H3,(H,23,26)(H,24,25)
InChIKeyHZRXVIJQPSEKSF-UHFFFAOYSA-N
XLogP3.19
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide (CID 120605177) is N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide is CC(CC(=O)Nc1cc(CN)cc(C(F)(F)F)c1)NC(=O)C1CCCC1.
What is the InChIKey of N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide?
The InChIKey is HZRXVIJQPSEKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2/c1-11(23-17(26)13-4-2-3-5-13)6-16(25)24-15-8-12(10-22)7-14(9-15)18(19,20)21/h7-9,11,13H,2-6,10,22H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide?
N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide has a molecular weight of 371.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 120605177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).