N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

C26H23F3N4O3 — CID 11540532

IUPACN-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1ccc(C(c2ccc(C#N)cc2)N2CC[C@@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2)cn1
InChIInChI=1S/C26H23F3N4O3/c1-35-23-11-8-20(15-31-23)24(18-4-2-17(14-30)3-5-18)33-13-12-21(16-33)32-25(34)19-6-9-22(10-7-19)36-26(27,28)29/h2-11,15,21,24H,12-13,16H2,1H3,(H,32,34)/t21-,24?/m1/s1
InChIKeyUGVHWBAAHFWCCL-CILPGNKCSA-N
MW496.49 g/mol
LogP4.45
Rot. Bonds7

About N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 11540532) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID11540532
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC NameN-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1ccc(C(c2ccc(C#N)cc2)N2CC[C@@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2)cn1
InChIInChI=1S/C26H23F3N4O3/c1-35-23-11-8-20(15-31-23)24(18-4-2-17(14-30)3-5-18)33-13-12-21(16-33)32-25(34)19-6-9-22(10-7-19)36-26(27,28)29/h2-11,15,21,24H,12-13,16H2,1H3,(H,32,34)/t21-,24?/m1/s1
InChIKeyUGVHWBAAHFWCCL-CILPGNKCSA-N
XLogP4.45
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 11540532) is N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1ccc(C(c2ccc(C#N)cc2)N2CC[C@@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2)cn1.
What is the InChIKey of N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is UGVHWBAAHFWCCL-CILPGNKCSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-35-23-11-8-20(15-31-23)24(18-4-2-17(14-30)3-5-18)33-13-12-21(16-33)32-25(34)19-6-9-22(10-7-19)36-26(27,28)29/h2-11,15,21,24H,12-13,16H2,1H3,(H,32,34)/t21-,24?/m1/s1.
What are the key properties of N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 496.49 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 11540532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).