(2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C23H24ClF6N3O5S — CID 137349834

IUPAC(2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C/C1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(O[C@@H](C)C(F)(F)F)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C23H24ClF6N3O5S/c1-12(22(25,26)27)38-13-2-3-17(15(24)8-13)39(36,37)14-9-16(18(34)32-20(11-31)4-5-20)33(10-14)19(35)21(6-7-21)23(28,29)30/h2-3,8,11-12,14,16,31H,4-7,9-10H2,1H3,(H,32,34)/b31-11+/t12-,14+,16-/m0/s1
InChIKeyFXRUMLCPKBCVCA-YDWYZIHQSA-N
MW603.97 g/mol
LogP4.05
Rot. Bonds8

About (2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 137349834) has the molecular formula C23H24ClF6N3O5S and a molecular weight of 603.97 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID137349834
Molecular FormulaC23H24ClF6N3O5S
Molecular Weight603.97 g/mol
Exact Mass603.10
IUPAC Name(2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C/C1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(O[C@@H](C)C(F)(F)F)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C23H24ClF6N3O5S/c1-12(22(25,26)27)38-13-2-3-17(15(24)8-13)39(36,37)14-9-16(18(34)32-20(11-31)4-5-20)33(10-14)19(35)21(6-7-21)23(28,29)30/h2-3,8,11-12,14,16,31H,4-7,9-10H2,1H3,(H,32,34)/b31-11+/t12-,14+,16-/m0/s1
InChIKeyFXRUMLCPKBCVCA-YDWYZIHQSA-N
XLogP4.05
TPSA116.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.97
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 137349834) is (2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is [H]/N=C/C1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(O[C@@H](C)C(F)(F)F)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of (2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is FXRUMLCPKBCVCA-YDWYZIHQSA-N. The full InChI is InChI=1S/C23H24ClF6N3O5S/c1-12(22(25,26)27)38-13-2-3-17(15(24)8-13)39(36,37)14-9-16(18(34)32-20(11-31)4-5-20)33(10-14)19(35)21(6-7-21)23(28,29)30/h2-3,8,11-12,14,16,31H,4-7,9-10H2,1H3,(H,32,34)/b31-11+/t12-,14+,16-/m0/s1.
What are the key properties of (2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 603.97 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137349834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).