methyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate

C31H29F4N3O5 — CID 166078106

IUPACmethyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)N(c1ccc(C2CC2)cc1F)C(C(=O)OCc1ccccc1)c1cnccc1C(F)(F)F
InChIInChI=1S/C31H29F4N3O5/c1-42-28(39)26-8-5-15-37(26)30(41)38(25-12-11-21(16-24(25)32)20-9-10-20)27(22-17-36-14-13-23(22)31(33,34)35)29(40)43-18-19-6-3-2-4-7-19/h2-4,6-7,11-14,16-17,20,26-27H,5,8-10,15,18H2,1H3/t26-,27?/m0/s1
InChIKeyZEUJILRNBUMONO-QBHOUYDASA-N
MW599.58 g/mol
LogP6.17
Rot. Bonds8

About methyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 166078106) has the molecular formula C31H29F4N3O5 and a molecular weight of 599.58 g/mol. Its IUPAC name is methyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate
PubChem CID166078106
Molecular FormulaC31H29F4N3O5
Molecular Weight599.58 g/mol
Exact Mass599.20
IUPAC Namemethyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)N(c1ccc(C2CC2)cc1F)C(C(=O)OCc1ccccc1)c1cnccc1C(F)(F)F
InChIInChI=1S/C31H29F4N3O5/c1-42-28(39)26-8-5-15-37(26)30(41)38(25-12-11-21(16-24(25)32)20-9-10-20)27(22-17-36-14-13-23(22)31(33,34)35)29(40)43-18-19-6-3-2-4-7-19/h2-4,6-7,11-14,16-17,20,26-27H,5,8-10,15,18H2,1H3/t26-,27?/m0/s1
InChIKeyZEUJILRNBUMONO-QBHOUYDASA-N
XLogP6.17
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.58
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 166078105
N-(4-cyclopropyl-2-fluorophenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 166040902
benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 166200565
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 131715717
methyl 1-(2-oxo-2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 101432816
benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 66621283
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate (CID 166078106) is methyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)N(c1ccc(C2CC2)cc1F)C(C(=O)OCc1ccccc1)c1cnccc1C(F)(F)F.
What is the InChIKey of methyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is ZEUJILRNBUMONO-QBHOUYDASA-N. The full InChI is InChI=1S/C31H29F4N3O5/c1-42-28(39)26-8-5-15-37(26)30(41)38(25-12-11-21(16-24(25)32)20-9-10-20)27(22-17-36-14-13-23(22)31(33,34)35)29(40)43-18-19-6-3-2-4-7-19/h2-4,6-7,11-14,16-17,20,26-27H,5,8-10,15,18H2,1H3/t26-,27?/m0/s1.
What are the key properties of methyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 599.58 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 166078106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).