cis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid

C28H30Cl2F2N2O3 — CID 57411079

IUPACcis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N(C[C@@H]2C[C@H]2C(=O)O)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H30Cl2F2N2O3/c1-27(2,3)11-23-28(14-33,19-8-7-16(29)10-21(19)31)24(17-5-4-6-20(30)25(17)32)22(13-35)34(23)12-15-9-18(15)26(36)37/h4-8,10,15,18,22-24,35H,9,11-13H2,1-3H3,(H,36,37)/t15-,18+,22-,23-,24-,28-/m0/s1
InChIKeyLUCCBXPDSJJNOW-JXZQMFKBSA-N
MW551.46 g/mol
LogP6.02
Rot. Bonds7

About cis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid

cis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 57411079) has the molecular formula C28H30Cl2F2N2O3 and a molecular weight of 551.46 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID57411079
Molecular FormulaC28H30Cl2F2N2O3
Molecular Weight551.46 g/mol
Exact Mass550.16
IUPAC Namecis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N(C[C@@H]2C[C@H]2C(=O)O)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H30Cl2F2N2O3/c1-27(2,3)11-23-28(14-33,19-8-7-16(29)10-21(19)31)24(17-5-4-6-20(30)25(17)32)22(13-35)34(23)12-15-9-18(15)26(36)37/h4-8,10,15,18,22-24,35H,9,11-13H2,1-3H3,(H,36,37)/t15-,18+,22-,23-,24-,28-/m0/s1
InChIKeyLUCCBXPDSJJNOW-JXZQMFKBSA-N
XLogP6.02
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.46
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 57411079) is cis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid is CC(C)(C)C[C@@H]1N(C[C@@H]2C[C@H]2C(=O)O)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of cis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is LUCCBXPDSJJNOW-JXZQMFKBSA-N. The full InChI is InChI=1S/C28H30Cl2F2N2O3/c1-27(2,3)11-23-28(14-33,19-8-7-16(29)10-21(19)31)24(17-5-4-6-20(30)25(17)32)22(13-35)34(23)12-15-9-18(15)26(36)37/h4-8,10,15,18,22-24,35H,9,11-13H2,1-3H3,(H,36,37)/t15-,18+,22-,23-,24-,28-/m0/s1.
What are the key properties of cis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
cis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 551.46 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57411079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).