1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C34H41F2N3O4 — CID 11614083

IUPAC1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1
InChIInChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1
InChIKeyYDCNYSQITCUGST-FEFKUCBWSA-N
MW593.72 g/mol
LogP5.05
Rot. Bonds13

About 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 11614083) has the molecular formula C34H41F2N3O4 and a molecular weight of 593.72 g/mol. Its IUPAC name is 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID11614083
Molecular FormulaC34H41F2N3O4
Molecular Weight593.72 g/mol
Exact Mass593.31
IUPAC Name1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1
InChIInChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1
InChIKeyYDCNYSQITCUGST-FEFKUCBWSA-N
XLogP5.05
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 11614083) is 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1.
What is the InChIKey of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is YDCNYSQITCUGST-FEFKUCBWSA-N. The full InChI is InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1.
What are the key properties of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 593.72 g/mol, XLogP of 5.05, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 11614083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).