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

C27H35F2N3O4 — CID 130303120

IUPAC4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C2(C(=O)O)CCOCC2)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C27H35F2N3O4/c1-17(2)15-32(16-18(3)4)24-8-5-19(27(25(33)34)9-11-36-12-10-27)13-23(24)31-26(35)30-22-7-6-20(28)14-21(22)29/h5-8,13-14,17-18H,9-12,15-16H2,1-4H3,(H,33,34)(H2,30,31,35)
InChIKeyYNEQSJKMNWAQFM-UHFFFAOYSA-N
MW503.59 g/mol
LogP5.86
Rot. Bonds9

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

4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid (PubChem CID 130303120) has the molecular formula C27H35F2N3O4 and a molecular weight of 503.59 g/mol. Its IUPAC name is 4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid
PubChem CID130303120
Molecular FormulaC27H35F2N3O4
Molecular Weight503.59 g/mol
Exact Mass503.26
IUPAC Name4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C2(C(=O)O)CCOCC2)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C27H35F2N3O4/c1-17(2)15-32(16-18(3)4)24-8-5-19(27(25(33)34)9-11-36-12-10-27)13-23(24)31-26(35)30-22-7-6-20(28)14-21(22)29/h5-8,13-14,17-18H,9-12,15-16H2,1-4H3,(H,33,34)(H2,30,31,35)
InChIKeyYNEQSJKMNWAQFM-UHFFFAOYSA-N
XLogP5.86
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 130303179
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
4-[(2,4-difluorophenyl)carbamoyl]oxane-4-carboxylic acid
CID 154865208
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
4-(2,4-difluorophenyl)oxane-4-carboxylic acid
CID 64561177
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676125
[1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate
CID 153448572

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid (CID 130303120) is 4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid is CC(C)CN(CC(C)C)c1ccc(C2(C(=O)O)CCOCC2)cc1NC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid?
The InChIKey is YNEQSJKMNWAQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N3O4/c1-17(2)15-32(16-18(3)4)24-8-5-19(27(25(33)34)9-11-36-12-10-27)13-23(24)31-26(35)30-22-7-6-20(28)14-21(22)29/h5-8,13-14,17-18H,9-12,15-16H2,1-4H3,(H,33,34)(H2,30,31,35).
What are the key properties of 4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid?
4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid has a molecular weight of 503.59 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 130303120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).