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

C26H32F3N3O3 — CID 118676177

IUPACcis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(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)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H32F3N3O3/c1-15(2)13-32(14-16(3)4)23-10-5-17(20-12-21(20)24(33)34)11-22(23)31-25(35)30-19-8-6-18(7-9-19)26(27,28)29/h5-11,15-16,20-21H,12-14H2,1-4H3,(H,33,34)(H2,30,31,35)/t20-,21-/m1/s1
InChIKeyPDOPVVPVVPMURQ-NHCUHLMSSA-N
MW491.55 g/mol
LogP6.66
Rot. Bonds9

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

cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118676177) 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-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118676177
Molecular FormulaC26H32F3N3O3
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Namecis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(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)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H32F3N3O3/c1-15(2)13-32(14-16(3)4)23-10-5-17(20-12-21(20)24(33)34)11-22(23)31-25(35)30-19-8-6-18(7-9-19)26(27,28)29/h5-11,15-16,20-21H,12-14H2,1-4H3,(H,33,34)(H2,30,31,35)/t20-,21-/m1/s1
InChIKeyPDOPVVPVVPMURQ-NHCUHLMSSA-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

Dfpta
CID 118898844
Ido-IN-4
CID 118676157
(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 90460360
(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 117614157
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-fluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676107
3-{4-[Cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl}butanoicacid
CID 90458187
3-[3-[(4-Cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid
CID 156782468
2-(3-(4-(Diisobutylamino)-3-(3-(p-tolyl)ureido)phenyl)oxetan-3-yl)acetic acid
CID 90458058
(3R)-3-{4-[bis(2-methylpropyl)amino]-3-[2-(4-cyanophenyl)acetamido]phenyl}butanoic acid
CID 90458933
(S)-3-(4-(diisobutylamino)-3-(3-(p-tolyl)ureido)phenyl)butanoic acid
CID 90459399
cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(ethoxycarbonylamino)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 117614338
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chloro-4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676081

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 118676177) is cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(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)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is PDOPVVPVVPMURQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H32F3N3O3/c1-15(2)13-32(14-16(3)4)23-10-5-17(20-12-21(20)24(33)34)11-22(23)31-25(35)30-19-8-6-18(7-9-19)26(27,28)29/h5-11,15-16,20-21H,12-14H2,1-4H3,(H,33,34)(H2,30,31,35)/t20-,21-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(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-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118676177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).