cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(2-chloro-3,5-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C28H26ClF5N2O4 — CID 155748183

IUPACcis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(2-chloro-3,5-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC[C@H](C)n1c(CCOc2cc(F)cc(F)c2Cl)ccc1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C28H26ClF5N2O4/c1-3-14(2)36-17(8-9-40-24-12-16(30)11-21(31)25(24)29)5-7-23(36)26(37)35-22-10-15(18-13-19(18)27(38)39)4-6-20(22)28(32,33)34/h4-7,10-12,14,18-19H,3,8-9,13H2,1-2H3,(H,35,37)(H,38,39)/t14-,18+,19+/m0/s1
InChIKeyZEEVBYVOBLIMHU-GDIGMMSISA-N
MW584.97 g/mol
LogP7.47
Rot. Bonds10

About cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-5-[2-(2-chloro-3,5-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 155748183) has the molecular formula C28H26ClF5N2O4 and a molecular weight of 584.97 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(2-chloro-3,5-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(2-chloro-3,5-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID155748183
Molecular FormulaC28H26ClF5N2O4
Molecular Weight584.97 g/mol
Exact Mass584.15
IUPAC Namecis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(2-chloro-3,5-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC[C@H](C)n1c(CCOc2cc(F)cc(F)c2Cl)ccc1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C28H26ClF5N2O4/c1-3-14(2)36-17(8-9-40-24-12-16(30)11-21(31)25(24)29)5-7-23(36)26(37)35-22-10-15(18-13-19(18)27(38)39)4-6-20(22)28(32,33)34/h4-7,10-12,14,18-19H,3,8-9,13H2,1-2H3,(H,35,37)(H,38,39)/t14-,18+,19+/m0/s1
InChIKeyZEEVBYVOBLIMHU-GDIGMMSISA-N
XLogP7.47
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-5-[2-(2-chloro-3,5-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 155748183) is cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-5-[2-(2-chloro-3,5-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is CC[C@H](C)n1c(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-[(2S)-butan-2-yl]-5-[2-(2-chloro-3,5-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZEEVBYVOBLIMHU-GDIGMMSISA-N. The full InChI is InChI=1S/C28H26ClF5N2O4/c1-3-14(2)36-17(8-9-40-24-12-16(30)11-21(31)25(24)29)5-7-23(36)26(37)35-22-10-15(18-13-19(18)27(38)39)4-6-20(22)28(32,33)34/h4-7,10-12,14,18-19H,3,8-9,13H2,1-2H3,(H,35,37)(H,38,39)/t14-,18+,19+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-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 7.47, 10 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-[(2S)-butan-2-yl]-5-[2-(2-chloro-3,5-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155748183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).