2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide

C20H21ClF4N4O5 — CID 171478495

IUPAC2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide
SMILESNC(=O)CN(NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1)C(=O)[C@H](F)Cl
InChIInChI=1S/C20H21ClF4N4O5/c21-15(22)17(32)29(10-14(26)30)27-16(31)13-2-1-9-28(13)18(33)19(7-8-19)11-3-5-12(6-4-11)34-20(23,24)25/h3-6,13,15H,1-2,7-10H2,(H2,26,30)(H,27,31)/t13-,15-/m0/s1
InChIKeyQNUQMADSFHPCMU-ZFWWWQNUSA-N
MW508.86 g/mol
LogP1.49
Rot. Bonds7

About 2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide

2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide (PubChem CID 171478495) has the molecular formula C20H21ClF4N4O5 and a molecular weight of 508.86 g/mol. Its IUPAC name is 2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide.

Molecular Properties

Compound Name2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide
PubChem CID171478495
Molecular FormulaC20H21ClF4N4O5
Molecular Weight508.86 g/mol
Exact Mass508.11
IUPAC Name2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide
SMILESNC(=O)CN(NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1)C(=O)[C@H](F)Cl
InChIInChI=1S/C20H21ClF4N4O5/c21-15(22)17(32)29(10-14(26)30)27-16(31)13-2-1-9-28(13)18(33)19(7-8-19)11-3-5-12(6-4-11)34-20(23,24)25/h3-6,13,15H,1-2,7-10H2,(H2,26,30)(H,27,31)/t13-,15-/m0/s1
InChIKeyQNUQMADSFHPCMU-ZFWWWQNUSA-N
XLogP1.49
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.86
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide?
The IUPAC name of 2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide (CID 171478495) is 2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide.
What is the SMILES notation for 2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide?
The canonical SMILES for 2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide is NC(=O)CN(NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1)C(=O)[C@H](F)Cl.
What is the InChIKey of 2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide?
The InChIKey is QNUQMADSFHPCMU-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H21ClF4N4O5/c21-15(22)17(32)29(10-14(26)30)27-16(31)13-2-1-9-28(13)18(33)19(7-8-19)11-3-5-12(6-4-11)34-20(23,24)25/h3-6,13,15H,1-2,7-10H2,(H2,26,30)(H,27,31)/t13-,15-/m0/s1.
What are the key properties of 2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide?
2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide has a molecular weight of 508.86 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide is sourced from PubChem (CID 171478495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).