4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate

C29H25F6N5O4 — CID 121249410

IUPAC4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate
SMILESCC(C)(N[C@@H]1C[C@H](c2cccc(C#CCCO[N+](=O)[O-])c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C29H25F6N5O4/c1-27(2,24-13-14-36-26(37-24)29(33,34)35)38-22-17-23(19-8-5-7-18(16-19)6-3-4-15-44-40(42)43)39(25(22)41)21-11-9-20(10-12-21)28(30,31)32/h5,7-14,16,22-23,38H,4,15,17H2,1-2H3/t22-,23-/m1/s1
InChIKeyXFKOYAZPXVVCEP-DHIUTWEWSA-N
MW621.54 g/mol
LogP5.84
Rot. Bonds8

About 4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate

4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate (PubChem CID 121249410) has the molecular formula C29H25F6N5O4 and a molecular weight of 621.54 g/mol. Its IUPAC name is 4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate.

Molecular Properties

Compound Name4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate
PubChem CID121249410
Molecular FormulaC29H25F6N5O4
Molecular Weight621.54 g/mol
Exact Mass621.18
IUPAC Name4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate
SMILESCC(C)(N[C@@H]1C[C@H](c2cccc(C#CCCO[N+](=O)[O-])c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C29H25F6N5O4/c1-27(2,24-13-14-36-26(37-24)29(33,34)35)38-22-17-23(19-8-5-7-18(16-19)6-3-4-15-44-40(42)43)39(25(22)41)21-11-9-20(10-12-21)28(30,31)32/h5,7-14,16,22-23,38H,4,15,17H2,1-2H3/t22-,23-/m1/s1
InChIKeyXFKOYAZPXVVCEP-DHIUTWEWSA-N
XLogP5.84
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.54
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate?
The IUPAC name of 4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate (CID 121249410) is 4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate.
What is the SMILES notation for 4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate?
The canonical SMILES for 4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate is CC(C)(N[C@@H]1C[C@H](c2cccc(C#CCCO[N+](=O)[O-])c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of 4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate?
The InChIKey is XFKOYAZPXVVCEP-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H25F6N5O4/c1-27(2,24-13-14-36-26(37-24)29(33,34)35)38-22-17-23(19-8-5-7-18(16-19)6-3-4-15-44-40(42)43)39(25(22)41)21-11-9-20(10-12-21)28(30,31)32/h5,7-14,16,22-23,38H,4,15,17H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of 4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate?
4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate has a molecular weight of 621.54 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R,4R)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-yl]phenyl]but-3-ynyl nitrate is sourced from PubChem (CID 121249410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).