2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid

C17H20F3N3O3 — CID 122079542

IUPAC2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NC(=O)Nc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C17H20F3N3O3/c18-12-5-14(20)15(6-13(12)19)22-17(26)21-10-3-11(4-10)23(8-16(24)25)7-9-1-2-9/h5-6,9-11H,1-4,7-8H2,(H,24,25)(H2,21,22,26)
InChIKeyCMERASBURRENSL-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.55
Rot. Bonds7

About 2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122079542) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122079542
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Name2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NC(=O)Nc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C17H20F3N3O3/c18-12-5-14(20)15(6-13(12)19)22-17(26)21-10-3-11(4-10)23(8-16(24)25)7-9-1-2-9/h5-6,9-11H,1-4,7-8H2,(H,24,25)(H2,21,22,26)
InChIKeyCMERASBURRENSL-UHFFFAOYSA-N
XLogP2.55
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122073782
2-[[3-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122085038
2-[cyclopropylmethyl-[3-[(5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087851
2-[cyclopropylmethyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073514
2-[cyclopropylmethyl-[3-[[2-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122086827
2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122091846
2-[cyclopropylmethyl-[3-[(2-methoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073452
2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122077250
2-[cyclopropylmethyl-[3-[(2-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087570
2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122073385
2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122087273
2-[ethyl-[3-[(2,3,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122094164

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122079542) is 2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(NC(=O)Nc2cc(F)c(F)cc2F)C1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is CMERASBURRENSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c18-12-5-14(20)15(6-13(12)19)22-17(26)21-10-3-11(4-10)23(8-16(24)25)7-9-1-2-9/h5-6,9-11H,1-4,7-8H2,(H,24,25)(H2,21,22,26).
What are the key properties of 2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 371.36 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122079542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).