2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid

C31H31Cl2F5N2O4 — CID 138700067

IUPAC2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN([C@H](c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F
InChIInChI=1S/C31H31Cl2F5N2O4/c1-16(30(42)43)26-11-22(34)14-40(26)29(41)24-12-23(18-2-3-18)27(13-25(24)35)44-15-17-4-6-39(7-5-17)28(31(36,37)38)19-8-20(32)10-21(33)9-19/h8-10,12-13,17-18,22,26,28H,1-7,11,14-15H2,(H,42,43)/t22-,26+,28-/m1/s1
InChIKeySALYNNRPKSPMFR-AEAGWUPHSA-N
MW661.50 g/mol
LogP7.60
Rot. Bonds9

About 2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid

2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid (PubChem CID 138700067) has the molecular formula C31H31Cl2F5N2O4 and a molecular weight of 661.50 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid
PubChem CID138700067
Molecular FormulaC31H31Cl2F5N2O4
Molecular Weight661.50 g/mol
Exact Mass660.16
IUPAC Name2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN([C@H](c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F
InChIInChI=1S/C31H31Cl2F5N2O4/c1-16(30(42)43)26-11-22(34)14-40(26)29(41)24-12-23(18-2-3-18)27(13-25(24)35)44-15-17-4-6-39(7-5-17)28(31(36,37)38)19-8-20(32)10-21(33)9-19/h8-10,12-13,17-18,22,26,28H,1-7,11,14-15H2,(H,42,43)/t22-,26+,28-/m1/s1
InChIKeySALYNNRPKSPMFR-AEAGWUPHSA-N
XLogP7.60
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.50
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid (CID 138700067) is 2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN([C@H](c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F.
What is the InChIKey of 2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid?
The InChIKey is SALYNNRPKSPMFR-AEAGWUPHSA-N. The full InChI is InChI=1S/C31H31Cl2F5N2O4/c1-16(30(42)43)26-11-22(34)14-40(26)29(41)24-12-23(18-2-3-18)27(13-25(24)35)44-15-17-4-6-39(7-5-17)28(31(36,37)38)19-8-20(32)10-21(33)9-19/h8-10,12-13,17-18,22,26,28H,1-7,11,14-15H2,(H,42,43)/t22-,26+,28-/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid?
2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid has a molecular weight of 661.50 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 138700067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).