1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

C25H31F2N3O3 — CID 130303179

IUPAC1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C2(C(=O)O)CC2)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H31F2N3O3/c1-15(2)13-30(14-16(3)4)22-8-5-17(25(9-10-25)23(31)32)11-21(22)29-24(33)28-20-7-6-18(26)12-19(20)27/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H,31,32)(H2,28,29,33)
InChIKeyHRVOASSMPAQULK-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.84
Rot. Bonds9

About 1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 130303179) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID130303179
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C2(C(=O)O)CC2)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H31F2N3O3/c1-15(2)13-30(14-16(3)4)22-8-5-17(25(9-10-25)23(31)32)11-21(22)29-24(33)28-20-7-6-18(26)12-19(20)27/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H,31,32)(H2,28,29,33)
InChIKeyHRVOASSMPAQULK-UHFFFAOYSA-N
XLogP5.84
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid
CID 130303120
1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 157085316
2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid
CID 130303088
methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate
CID 130331254
ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate
CID 150474491
1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea
CID 145351307
2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid
CID 121474541
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450080
3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea
CID 60501770
1-(2,4-difluorophenyl)-3-(2-fluoro-4-propan-2-ylphenyl)urea
CID 146780735
1-(2,4-difluorophenyl)-3-(4-hydroxybutan-2-yl)urea
CID 78998254

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 130303179) is 1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is CC(C)CN(CC(C)C)c1ccc(C2(C(=O)O)CC2)cc1NC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is HRVOASSMPAQULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-15(2)13-30(14-16(3)4)22-8-5-17(25(9-10-25)23(31)32)11-21(22)29-24(33)28-20-7-6-18(26)12-19(20)27/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H,31,32)(H2,28,29,33).
What are the key properties of 1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 459.54 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 130303179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).