N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide

C19H20F3N3O2 — CID 90301807

IUPACN-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide
SMILESC[C@H](NC=O)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C19H20F3N3O2/c1-13(23-12-26)14-5-7-15(8-6-14)27-16-9-10-25(11-16)18-4-2-3-17(24-18)19(20,21)22/h2-8,12-13,16H,9-11H2,1H3,(H,23,26)/t13-,16+/m0/s1
InChIKeyZWCPMSVBVDHDIJ-XJKSGUPXSA-N
MW379.38 g/mol
LogP3.57
Rot. Bonds6

About N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide

N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide (PubChem CID 90301807) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide
PubChem CID90301807
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide
SMILESC[C@H](NC=O)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C19H20F3N3O2/c1-13(23-12-26)14-5-7-15(8-6-14)27-16-9-10-25(11-16)18-4-2-3-17(24-18)19(20,21)22/h2-8,12-13,16H,9-11H2,1H3,(H,23,26)/t13-,16+/m0/s1
InChIKeyZWCPMSVBVDHDIJ-XJKSGUPXSA-N
XLogP3.57
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-(((3S,4S)/(3R,4R)-4-(2-(2-(3-Fluorophenoxy)ethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine
CID 46880968
N-(2-methoxy-1-(4-(trifluoromethoxy)phenyl)ethyl)-6-methyl-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
CID 117949190
ethyl N-[2-amino-6-[[4-(trifluoromethoxy)phenyl]methylamino]pyridin-3-yl]carbamate
CID 137420914
1-[2-[[6-[4-[4-(Trifluoromethyl)phenoxy]phenyl]pyridin-2-yl]methylamino]ethyl]imidazolidin-2-one
CID 56943524
US9656959, Example 64
CID 57405388
US9656959, Example 91
CID 57406426
N-[(1S)-1-[4-[1-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 71620787
N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303210
N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303212
N-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303214
N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303365
N-[(1S)-1-[4-[(3R)-1-(5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303367

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide (CID 90301807) is N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide is C[C@H](NC=O)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide?
The InChIKey is ZWCPMSVBVDHDIJ-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H20F3N3O2/c1-13(23-12-26)14-5-7-15(8-6-14)27-16-9-10-25(11-16)18-4-2-3-17(24-18)19(20,21)22/h2-8,12-13,16H,9-11H2,1H3,(H,23,26)/t13-,16+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide?
N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide has a molecular weight of 379.38 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide is sourced from PubChem (CID 90301807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).