cis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C31H36F3NO4 — CID 167046125

IUPACcis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)C(C)/C=C(\C=C/CC(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F)OCCCc1ccccc1
InChIInChI=1S/C31H36F3NO4/c1-20(2)21(3)17-24(39-16-8-11-22-9-5-4-6-10-22)12-7-13-29(36)35-28-18-23(25-19-26(25)30(37)38)14-15-27(28)31(32,33)34/h4-7,9-10,12,14-15,17-18,20-21,25-26H,8,11,13,16,19H2,1-3H3,(H,35,36)(H,37,38)/b12-7-,24-17+/t21?,25-,26-/m1/s1
InChIKeyFHLVMQJIUJEWOD-IMLQXNNWSA-N
MW543.63 g/mol
LogP7.60
Rot. Bonds13

About cis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 167046125) has the molecular formula C31H36F3NO4 and a molecular weight of 543.63 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID167046125
Molecular FormulaC31H36F3NO4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Namecis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)C(C)/C=C(\C=C/CC(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F)OCCCc1ccccc1
InChIInChI=1S/C31H36F3NO4/c1-20(2)21(3)17-24(39-16-8-11-22-9-5-4-6-10-22)12-7-13-29(36)35-28-18-23(25-19-26(25)30(37)38)14-15-27(28)31(32,33)34/h4-7,9-10,12,14-15,17-18,20-21,25-26H,8,11,13,16,19H2,1-3H3,(H,35,36)(H,37,38)/b12-7-,24-17+/t21?,25-,26-/m1/s1
InChIKeyFHLVMQJIUJEWOD-IMLQXNNWSA-N
XLogP7.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155451853
cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155451534
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-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676093
cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155748127
cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid
CID 155451527
cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid
CID 155451798
2-[4-amino-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 126602227
cis-(1R,2S)-2-[3-[[1-butyl-5-[2-(2-chloro-3,5-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 175205099
N-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 164549853
N-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1-(3-phenylpropyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 167221493
N-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 167133187

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 167046125) is cis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is CC(C)C(C)/C=C(\C=C/CC(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F)OCCCc1ccccc1.
What is the InChIKey of cis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is FHLVMQJIUJEWOD-IMLQXNNWSA-N. The full InChI is InChI=1S/C31H36F3NO4/c1-20(2)21(3)17-24(39-16-8-11-22-9-5-4-6-10-22)12-7-13-29(36)35-28-18-23(25-19-26(25)30(37)38)14-15-27(28)31(32,33)34/h4-7,9-10,12,14-15,17-18,20-21,25-26H,8,11,13,16,19H2,1-3H3,(H,35,36)(H,37,38)/b12-7-,24-17+/t21?,25-,26-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 543.63 g/mol, XLogP of 7.60, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[3-[[(3Z,5E)-7,8-dimethyl-5-(3-phenylpropoxy)nona-3,5-dienoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167046125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).