(2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid

C34H39F4N3O5 — CID 118551153

IUPAC(2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid
SMILESCC1(N2C[C@@H](c3ccc(O)cc3)[C@](F)(C(=O)N3C[C@@H]4c5ccc(C(F)(F)F)cc5N5CCC(C(=O)O)CC5[C@H]4C3)C2)CCOCC1
InChIInChI=1S/C34H39F4N3O5/c1-32(9-12-46-13-10-32)40-18-27(20-2-5-23(42)6-3-20)33(35,19-40)31(45)39-16-25-24-7-4-22(34(36,37)38)15-29(24)41-11-8-21(30(43)44)14-28(41)26(25)17-39/h2-7,15,21,25-28,42H,8-14,16-19H2,1H3,(H,43,44)/t21?,25-,26+,27+,28?,33+/m1/s1
InChIKeyMHADTVNUUJUZRM-ZDUHQJIESA-N
MW645.69 g/mol
LogP5.01
Rot. Bonds4

About (2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid

(2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid (PubChem CID 118551153) has the molecular formula C34H39F4N3O5 and a molecular weight of 645.69 g/mol. Its IUPAC name is (2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid.

Molecular Properties

Compound Name(2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid
PubChem CID118551153
Molecular FormulaC34H39F4N3O5
Molecular Weight645.69 g/mol
Exact Mass645.28
IUPAC Name(2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid
SMILESCC1(N2C[C@@H](c3ccc(O)cc3)[C@](F)(C(=O)N3C[C@@H]4c5ccc(C(F)(F)F)cc5N5CCC(C(=O)O)CC5[C@H]4C3)C2)CCOCC1
InChIInChI=1S/C34H39F4N3O5/c1-32(9-12-46-13-10-32)40-18-27(20-2-5-23(42)6-3-20)33(35,19-40)31(45)39-16-25-24-7-4-22(34(36,37)38)15-29(24)41-11-8-21(30(43)44)14-28(41)26(25)17-39/h2-7,15,21,25-28,42H,8-14,16-19H2,1H3,(H,43,44)/t21?,25-,26+,27+,28?,33+/m1/s1
InChIKeyMHADTVNUUJUZRM-ZDUHQJIESA-N
XLogP5.01
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.69
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid?
The IUPAC name of (2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid (CID 118551153) is (2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid.
What is the SMILES notation for (2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid?
The canonical SMILES for (2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid is CC1(N2C[C@@H](c3ccc(O)cc3)[C@](F)(C(=O)N3C[C@@H]4c5ccc(C(F)(F)F)cc5N5CCC(C(=O)O)CC5[C@H]4C3)C2)CCOCC1.
What is the InChIKey of (2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid?
The InChIKey is MHADTVNUUJUZRM-ZDUHQJIESA-N. The full InChI is InChI=1S/C34H39F4N3O5/c1-32(9-12-46-13-10-32)40-18-27(20-2-5-23(42)6-3-20)33(35,19-40)31(45)39-16-25-24-7-4-22(34(36,37)38)15-29(24)41-11-8-21(30(43)44)14-28(41)26(25)17-39/h2-7,15,21,25-28,42H,8-14,16-19H2,1H3,(H,43,44)/t21?,25-,26+,27+,28?,33+/m1/s1.
What are the key properties of (2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid?
(2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid has a molecular weight of 645.69 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid is sourced from PubChem (CID 118551153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).