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

C28H26ClF5N2O4 — CID 175205099

About 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

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 (PubChem CID 175205099) has the molecular formula C28H26ClF5N2O4 and a molecular weight of 584.97 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175205099
• Molecular Formula: C28H26ClF5N2O4
• Molecular Weight: 584.97 g/mol
• Exact Mass: 584.15
• IUPAC Name: 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
• SMILES: CCCCn1c(CCOc2cc(F)cc(F)c2Cl)ccc1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F
• InChI: InChI=1S/C28H26ClF5N2O4/c1-2-3-9-36-17(8-10-40-24-13-16(30)12-21(31)25(24)29)5-7-23(36)26(37)35-22-11-15(18-14-19(18)27(38)39)4-6-20(22)28(32,33)34/h4-7,11-13,18-19H,2-3,8-10,14H2,1H3,(H,35,37)(H,38,39)/t18-,19-/m1/s1
• InChIKey: XMUTVZLYLNWNOG-RTBURBONSA-N
• XLogP: 7.30
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.97
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCn1c(CCOc2cc(F)cc(F)c2Cl)ccc1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is XMUTVZLYLNWNOG-RTBURBONSA-N. The full InChI is InChI=1S/C28H26ClF5N2O4/c1-2-3-9-36-17(8-10-40-24-13-16(30)12-21(31)25(24)29)5-7-23(36)26(37)35-22-11-15(18-14-19(18)27(38)39)4-6-20(22)28(32,33)34/h4-7,11-13,18-19H,2-3,8-10,14H2,1H3,(H,35,37)(H,38,39)/t18-,19-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 584.97 g/mol, XLogP of 7.30, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175205099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).