1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

C17H22F3N3O2 — CID 120604779

IUPAC1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
SMILESCC(=O)NC1(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CCCCC1
InChIInChI=1S/C17H22F3N3O2/c1-11(24)23-16(5-3-2-4-6-16)15(25)22-14-8-12(10-21)7-13(9-14)17(18,19)20/h7-9H,2-6,10,21H2,1H3,(H,22,25)(H,23,24)
InChIKeySRPISSVAUBTYJV-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.94
Rot. Bonds4

About 1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 120604779) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
PubChem CID120604779
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
SMILESCC(=O)NC1(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CCCCC1
InChIInChI=1S/C17H22F3N3O2/c1-11(24)23-16(5-3-2-4-6-16)15(25)22-14-8-12(10-21)7-13(9-14)17(18,19)20/h7-9H,2-6,10,21H2,1H3,(H,22,25)(H,23,24)
InChIKeySRPISSVAUBTYJV-UHFFFAOYSA-N
XLogP2.94
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 120604985
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride
CID 120604864
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 120605581
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide;hydrochloride
CID 120605580
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
CID 120605415
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-cycloheptyloxypropanamide
CID 120604549
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 120605553
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide
CID 120605649
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride
CID 120604922
2-[acetyl(methyl)amino]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]acetamide
CID 120605357
N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride
CID 120605296

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (CID 120604779) is 1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is CC(=O)NC1(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CCCCC1.
What is the InChIKey of 1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is SRPISSVAUBTYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-11(24)23-16(5-3-2-4-6-16)15(25)22-14-8-12(10-21)7-13(9-14)17(18,19)20/h7-9H,2-6,10,21H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 357.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 120604779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).