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

C29H31F3N2O3 — CID 175195192

IUPACcis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Cc1c(C(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2C(F)(F)F)ccn1CCCc1ccccc1
InChIInChI=1S/C29H31F3N2O3/c1-18(2)15-26-21(12-14-34(26)13-6-9-19-7-4-3-5-8-19)27(35)33-25-16-20(22-17-23(22)28(36)37)10-11-24(25)29(30,31)32/h3-5,7-8,10-12,14,16,18,22-23H,6,9,13,15,17H2,1-2H3,(H,33,35)(H,36,37)/t22-,23-/m1/s1
InChIKeyZQDLZWSPLRKRJD-DHIUTWEWSA-N
MW512.57 g/mol
LogP6.78
Rot. Bonds10

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

cis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 175195192) has the molecular formula C29H31F3N2O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID175195192
Molecular FormulaC29H31F3N2O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC Namecis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Cc1c(C(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2C(F)(F)F)ccn1CCCc1ccccc1
InChIInChI=1S/C29H31F3N2O3/c1-18(2)15-26-21(12-14-34(26)13-6-9-19-7-4-3-5-8-19)27(35)33-25-16-20(22-17-23(22)28(36)37)10-11-24(25)29(30,31)32/h3-5,7-8,10-12,14,16,18,22-23H,6,9,13,15,17H2,1-2H3,(H,33,35)(H,36,37)/t22-,23-/m1/s1
InChIKeyZQDLZWSPLRKRJD-DHIUTWEWSA-N
XLogP6.78
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 175195192) is cis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is CC(C)Cc1c(C(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2C(F)(F)F)ccn1CCCc1ccccc1.
What is the InChIKey of cis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZQDLZWSPLRKRJD-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H31F3N2O3/c1-18(2)15-26-21(12-14-34(26)13-6-9-19-7-4-3-5-8-19)27(35)33-25-16-20(22-17-23(22)28(36)37)10-11-24(25)29(30,31)32/h3-5,7-8,10-12,14,16,18,22-23H,6,9,13,15,17H2,1-2H3,(H,33,35)(H,36,37)/t22-,23-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 512.57 g/mol, XLogP of 6.78, 10 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-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175195192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).