2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid

C26H31F3N2O4 — CID 123345167

IUPAC2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid
SMILESCCCCc1cc(C2CC2C(=O)O)cc(NC(=O)Nc2ccc(C)cc2)c1OCCCC(F)(F)F
InChIInChI=1S/C26H31F3N2O4/c1-3-4-6-17-13-18(20-15-21(20)24(32)33)14-22(23(17)35-12-5-11-26(27,28)29)31-25(34)30-19-9-7-16(2)8-10-19/h7-10,13-14,20-21H,3-6,11-12,15H2,1-2H3,(H,32,33)(H2,30,31,34)
InChIKeyBLECCTOZGXUKMD-UHFFFAOYSA-N
MW492.54 g/mol
LogP6.89
Rot. Bonds11

About 2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid

2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 123345167) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid
PubChem CID123345167
Molecular FormulaC26H31F3N2O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC Name2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid
SMILESCCCCc1cc(C2CC2C(=O)O)cc(NC(=O)Nc2ccc(C)cc2)c1OCCCC(F)(F)F
InChIInChI=1S/C26H31F3N2O4/c1-3-4-6-17-13-18(20-15-21(20)24(32)33)14-22(23(17)35-12-5-11-26(27,28)29)31-25(34)30-19-9-7-16(2)8-10-19/h7-10,13-14,20-21H,3-6,11-12,15H2,1-2H3,(H,32,33)(H2,30,31,34)
InChIKeyBLECCTOZGXUKMD-UHFFFAOYSA-N
XLogP6.89
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid
CID 123941769
cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676128
cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid
CID 118676098
1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea
CID 123524963
1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea
CID 101248167
2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide
CID 152828008
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid
CID 86764315
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676125
1-(4-butylphenyl)-3-(3,4-dimethylphenyl)urea
CID 108894025
1-butoxy-3-(4-methylphenyl)urea
CID 5118852
cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155451534

Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid (CID 123345167) is 2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid is CCCCc1cc(C2CC2C(=O)O)cc(NC(=O)Nc2ccc(C)cc2)c1OCCCC(F)(F)F.
What is the InChIKey of 2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BLECCTOZGXUKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O4/c1-3-4-6-17-13-18(20-15-21(20)24(32)33)14-22(23(17)35-12-5-11-26(27,28)29)31-25(34)30-19-9-7-16(2)8-10-19/h7-10,13-14,20-21H,3-6,11-12,15H2,1-2H3,(H,32,33)(H2,30,31,34).
What are the key properties of 2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid?
2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 492.54 g/mol, XLogP of 6.89, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123345167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).