2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid

C28H29F3N2O3 — CID 164549825

IUPAC2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
SMILESC[C@@H](C1CC1)n1c(CCCc2ccccc2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C28H29F3N2O3/c1-18(21-11-12-21)33-22(9-5-8-19-6-3-2-4-7-19)13-15-25(33)27(36)32-24-16-20(17-26(34)35)10-14-23(24)28(29,30)31/h2-4,6-7,10,13-16,18,21H,5,8-9,11-12,17H2,1H3,(H,32,36)(H,34,35)/t18-/m0/s1
InChIKeyGLAZAPATJLVDRD-SFHVURJKSA-N
MW498.55 g/mol
LogP6.53
Rot. Bonds10

About 2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid

2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 164549825) has the molecular formula C28H29F3N2O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID164549825
Molecular FormulaC28H29F3N2O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC Name2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
SMILESC[C@@H](C1CC1)n1c(CCCc2ccccc2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C28H29F3N2O3/c1-18(21-11-12-21)33-22(9-5-8-19-6-3-2-4-7-19)13-15-25(33)27(36)32-24-16-20(17-26(34)35)10-14-23(24)28(29,30)31/h2-4,6-7,10,13-16,18,21H,5,8-9,11-12,17H2,1H3,(H,32,36)(H,34,35)/t18-/m0/s1
InChIKeyGLAZAPATJLVDRD-SFHVURJKSA-N
XLogP6.53
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (CID 164549825) is 2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is C[C@@H](C1CC1)n1c(CCCc2ccccc2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F.
What is the InChIKey of 2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is GLAZAPATJLVDRD-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29F3N2O3/c1-18(21-11-12-21)33-22(9-5-8-19-6-3-2-4-7-19)13-15-25(33)27(36)32-24-16-20(17-26(34)35)10-14-23(24)28(29,30)31/h2-4,6-7,10,13-16,18,21H,5,8-9,11-12,17H2,1H3,(H,32,36)(H,34,35)/t18-/m0/s1.
What are the key properties of 2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 498.55 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 164549825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).