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

C28H27F5N2O4 — CID 155748173

IUPACcis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(2,4-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC[C@H](C)n1c(CCOc2ccc(F)cc2F)ccc1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C28H27F5N2O4/c1-3-15(2)35-18(10-11-39-25-9-5-17(29)13-22(25)30)6-8-24(35)26(36)34-23-12-16(19-14-20(19)27(37)38)4-7-21(23)28(31,32)33/h4-9,12-13,15,19-20H,3,10-11,14H2,1-2H3,(H,34,36)(H,37,38)/t15-,19+,20+/m0/s1
InChIKeyUCYLDVYATOSQGR-CWFSZBLJSA-N
MW550.52 g/mol
LogP6.82
Rot. Bonds10

About cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(2,4-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-(2,4-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 155748173) has the molecular formula C28H27F5N2O4 and a molecular weight of 550.52 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(2,4-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-(2,4-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID155748173
Molecular FormulaC28H27F5N2O4
Molecular Weight550.52 g/mol
Exact Mass550.19
IUPAC Namecis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(2,4-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC[C@H](C)n1c(CCOc2ccc(F)cc2F)ccc1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C28H27F5N2O4/c1-3-15(2)35-18(10-11-39-25-9-5-17(29)13-22(25)30)6-8-24(35)26(36)34-23-12-16(19-14-20(19)27(37)38)4-7-21(23)28(31,32)33/h4-9,12-13,15,19-20H,3,10-11,14H2,1-2H3,(H,34,36)(H,37,38)/t15-,19+,20+/m0/s1
InChIKeyUCYLDVYATOSQGR-CWFSZBLJSA-N
XLogP6.82
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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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-(2,4-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-(2,4-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 155748173) is cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(2,4-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-(2,4-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-(2,4-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is CC[C@H](C)n1c(CCOc2ccc(F)cc2F)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-(2,4-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UCYLDVYATOSQGR-CWFSZBLJSA-N. The full InChI is InChI=1S/C28H27F5N2O4/c1-3-15(2)35-18(10-11-39-25-9-5-17(29)13-22(25)30)6-8-24(35)26(36)34-23-12-16(19-14-20(19)27(37)38)4-7-21(23)28(31,32)33/h4-9,12-13,15,19-20H,3,10-11,14H2,1-2H3,(H,34,36)(H,37,38)/t15-,19+,20+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(2,4-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-(2,4-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 550.52 g/mol, XLogP of 6.82, 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-(2,4-difluorophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155748173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).