2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid

C24H29FN2O4 — CID 123941769

IUPAC2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid
SMILESCCCCc1cc(C2CC2C(=O)O)cc(NC(=O)Nc2ccccc2F)c1OCCC
InChIInChI=1S/C24H29FN2O4/c1-3-5-8-15-12-16(17-14-18(17)23(28)29)13-21(22(15)31-11-4-2)27-24(30)26-20-10-7-6-9-19(20)25/h6-7,9-10,12-13,17-18H,3-5,8,11,14H2,1-2H3,(H,28,29)(H2,26,27,30)
InChIKeyYWTOBKVDMNBGRH-UHFFFAOYSA-N
MW428.50 g/mol
LogP5.79
Rot. Bonds10

About 2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid

2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid (PubChem CID 123941769) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid
PubChem CID123941769
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid
SMILESCCCCc1cc(C2CC2C(=O)O)cc(NC(=O)Nc2ccccc2F)c1OCCC
InChIInChI=1S/C24H29FN2O4/c1-3-5-8-15-12-16(17-14-18(17)23(28)29)13-21(22(15)31-11-4-2)27-24(30)26-20-10-7-6-9-19(20)25/h6-7,9-10,12-13,17-18H,3-5,8,11,14H2,1-2H3,(H,28,29)(H2,26,27,30)
InChIKeyYWTOBKVDMNBGRH-UHFFFAOYSA-N
XLogP5.79
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea
CID 123524963
2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid
CID 123345167
1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 86764314
cis-(1S,2R)-2-(3,5-dichlorophenyl)-N-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 96564487
2-[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid
CID 90118236
N-(2-butylphenyl)-2-chloroacetamide
CID 150293597
cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155748127
butyl 2-(2-fluoroanilino)-2-oxoacetate
CID 6423021
1,3-bis(2-butoxyphenyl)urea
CID 17170447
1-(2-fluorophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602491
2-(2-butyl-6-fluorophenoxy)ethanol
CID 58241999
N-(2-fluorophenyl)butanamide
CID 849021

Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid (CID 123941769) is 2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid is CCCCc1cc(C2CC2C(=O)O)cc(NC(=O)Nc2ccccc2F)c1OCCC.
What is the InChIKey of 2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is YWTOBKVDMNBGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-3-5-8-15-12-16(17-14-18(17)23(28)29)13-21(22(15)31-11-4-2)27-24(30)26-20-10-7-6-9-19(20)25/h6-7,9-10,12-13,17-18H,3-5,8,11,14H2,1-2H3,(H,28,29)(H2,26,27,30).
What are the key properties of 2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid?
2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 428.50 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123941769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).