cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

C26H32F3N3O3 — CID 118676093

IUPACcis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@H]2C[C@H]2C(=O)O)cc1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C26H32F3N3O3/c1-15(2)13-32(14-16(3)4)23-10-9-17(18-12-19(18)24(33)34)11-22(23)31-25(35)30-21-8-6-5-7-20(21)26(27,28)29/h5-11,15-16,18-19H,12-14H2,1-4H3,(H,33,34)(H2,30,31,35)/t18-,19-/m1/s1
InChIKeyXTNBNCRAAVXGOI-RTBURBONSA-N
MW491.55 g/mol
LogP6.66
Rot. Bonds9

About cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118676093) has the molecular formula C26H32F3N3O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118676093
Molecular FormulaC26H32F3N3O3
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Namecis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@H]2C[C@H]2C(=O)O)cc1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C26H32F3N3O3/c1-15(2)13-32(14-16(3)4)23-10-9-17(18-12-19(18)24(33)34)11-22(23)31-25(35)30-21-8-6-5-7-20(21)26(27,28)29/h5-11,15-16,18-19H,12-14H2,1-4H3,(H,33,34)(H2,30,31,35)/t18-,19-/m1/s1
InChIKeyXTNBNCRAAVXGOI-RTBURBONSA-N
XLogP6.66
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676125
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(4-fluorophenyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 85472266
2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane
CID 144715869
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676114
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 146471994
2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 90458916
2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid
CID 90463237
cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155451853
2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanoic acid
CID 119913712
cis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 175195192
cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676128
2-[2-methylpropyl(methylsulfonyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 113148570

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 118676093) is cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is CC(C)CN(CC(C)C)c1ccc([C@H]2C[C@H]2C(=O)O)cc1NC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is XTNBNCRAAVXGOI-RTBURBONSA-N. The full InChI is InChI=1S/C26H32F3N3O3/c1-15(2)13-32(14-16(3)4)23-10-9-17(18-12-19(18)24(33)34)11-22(23)31-25(35)30-21-8-6-5-7-20(21)26(27,28)29/h5-11,15-16,18-19H,12-14H2,1-4H3,(H,33,34)(H2,30,31,35)/t18-,19-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 491.55 g/mol, XLogP of 6.66, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118676093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).