4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid

C19H17F3N2O3 — CID 122019974

IUPAC4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)15-3-1-2-14(10-15)18(8-9-18)24-17(27)23-11-12-4-6-13(7-5-12)16(25)26/h1-7,10H,8-9,11H2,(H,25,26)(H2,23,24,27)
InChIKeyVZMKHXGUWDWPOQ-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.89
Rot. Bonds5

About 4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid

4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid (PubChem CID 122019974) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid
PubChem CID122019974
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)15-3-1-2-14(10-15)18(8-9-18)24-17(27)23-11-12-4-6-13(7-5-12)16(25)26/h1-7,10H,8-9,11H2,(H,25,26)(H2,23,24,27)
InChIKeyVZMKHXGUWDWPOQ-UHFFFAOYSA-N
XLogP3.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 4782994
2-(4-aminophenyl)-N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetamide
CID 119806400
tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate
CID 155950210
N-(1-phenylcyclopropyl)-4-(trifluoromethyl)benzamide
CID 110445847
1-amino-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 60867747
4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid
CID 122007469
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 28880698
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105
2-(methylamino)-N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetamide;hydrochloride
CID 119806409
2-methyl-3-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]propanoic acid
CID 120540782

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid (CID 122019974) is 4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)NC1(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is VZMKHXGUWDWPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c20-19(21,22)15-3-1-2-14(10-15)18(8-9-18)24-17(27)23-11-12-4-6-13(7-5-12)16(25)26/h1-7,10H,8-9,11H2,(H,25,26)(H2,23,24,27).
What are the key properties of 4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid?
4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 378.35 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122019974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).