N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

C27H23F6N3O6 — CID 169318950

IUPACN-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1ccc([C@@H]2CN(c3cccn(CC(O)C(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H23F6N3O6/c1-41-17-8-4-15(5-9-17)19-13-36(20-3-2-12-35(24(20)39)14-21(37)26(28,29)30)25(40)22(19)34-23(38)16-6-10-18(11-7-16)42-27(31,32)33/h2-12,19,21-22,37H,13-14H2,1H3,(H,34,38)/t19-,21?,22-/m0/s1
InChIKeyWSCVLEXIUNRTHL-LLLPINGXSA-N
MW599.48 g/mol
LogP3.61
Rot. Bonds8

About N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169318950) has the molecular formula C27H23F6N3O6 and a molecular weight of 599.48 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169318950
Molecular FormulaC27H23F6N3O6
Molecular Weight599.48 g/mol
Exact Mass599.15
IUPAC NameN-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1ccc([C@@H]2CN(c3cccn(CC(O)C(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H23F6N3O6/c1-41-17-8-4-15(5-9-17)19-13-36(20-3-2-12-35(24(20)39)14-21(37)26(28,29)30)25(40)22(19)34-23(38)16-6-10-18(11-7-16)42-27(31,32)33/h2-12,19,21-22,37H,13-14H2,1H3,(H,34,38)/t19-,21?,22-/m0/s1
InChIKeyWSCVLEXIUNRTHL-LLLPINGXSA-N
XLogP3.61
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169318950) is N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1ccc([C@@H]2CN(c3cccn(CC(O)C(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is WSCVLEXIUNRTHL-LLLPINGXSA-N. The full InChI is InChI=1S/C27H23F6N3O6/c1-41-17-8-4-15(5-9-17)19-13-36(20-3-2-12-35(24(20)39)14-21(37)26(28,29)30)25(40)22(19)34-23(38)16-6-10-18(11-7-16)42-27(31,32)33/h2-12,19,21-22,37H,13-14H2,1H3,(H,34,38)/t19-,21?,22-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 599.48 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169318950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).