N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride

C16H18ClF3N4O2S — CID 120604810

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride
SMILESCl.NCc1cc(NC(=O)CC(NC(N)=O)c2cccs2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N4O2S.ClH/c17-16(18,19)10-4-9(8-20)5-11(6-10)22-14(24)7-12(23-15(21)25)13-2-1-3-26-13;/h1-6,12H,7-8,20H2,(H,22,24)(H3,21,23,25);1H
InChIKeyRMODPBYFJYBBTD-UHFFFAOYSA-N
MW422.86 g/mol
LogP3.39
Rot. Bonds6

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride (PubChem CID 120604810) has the molecular formula C16H18ClF3N4O2S and a molecular weight of 422.86 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride
PubChem CID120604810
Molecular FormulaC16H18ClF3N4O2S
Molecular Weight422.86 g/mol
Exact Mass422.08
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride
SMILESCl.NCc1cc(NC(=O)CC(NC(N)=O)c2cccs2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N4O2S.ClH/c17-16(18,19)10-4-9(8-20)5-11(6-10)22-14(24)7-12(23-15(21)25)13-2-1-3-26-13;/h1-6,12H,7-8,20H2,(H,22,24)(H3,21,23,25);1H
InChIKeyRMODPBYFJYBBTD-UHFFFAOYSA-N
XLogP3.39
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-anilinophenyl)-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 75866480
3-(carbamoylamino)-N-(4-propan-2-ylphenyl)-3-thiophen-2-ylpropanamide
CID 51311861
(3R)-3-(carbamoylamino)-N-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropanamide
CID 26027113
N-(2-acetamido-4,5-difluorophenyl)-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 60618030
3-(carbamoylamino)-N-[3-(3-hydroxy-3-phenylpropyl)phenyl]-3-thiophen-2-ylpropanamide
CID 154837183
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-(3-aminopropyl)-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 119407113
N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide;hydrochloride
CID 120605176
N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 120605177
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 60511072
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-ethoxyphenoxy)acetamide;hydrochloride
CID 120605110
(3S)-3-(carbamoylamino)-3-thiophen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 41217571

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride (CID 120604810) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride is Cl.NCc1cc(NC(=O)CC(NC(N)=O)c2cccs2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride?
The InChIKey is RMODPBYFJYBBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2S.ClH/c17-16(18,19)10-4-9(8-20)5-11(6-10)22-14(24)7-12(23-15(21)25)13-2-1-3-26-13;/h1-6,12H,7-8,20H2,(H,22,24)(H3,21,23,25);1H.
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride has a molecular weight of 422.86 g/mol, XLogP of 3.39, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride is sourced from PubChem (CID 120604810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).