(3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C19H19F3N2O3 — CID 122045603

IUPAC(3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(-c2ccncc2)cc1CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C19H19F3N2O3/c1-27-17-3-2-13(12-4-6-23-7-5-12)8-14(17)9-24-10-15(18(25)26)16(11-24)19(20,21)22/h2-8,15-16H,9-11H2,1H3,(H,25,26)/t15-,16-/m1/s1
InChIKeyUXFTXSWVFALMFI-HZPDHXFCSA-N
MW380.37 g/mol
LogP3.45
Rot. Bonds5

About (3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045603) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is (3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045603
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name(3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(-c2ccncc2)cc1CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C19H19F3N2O3/c1-27-17-3-2-13(12-4-6-23-7-5-12)8-14(17)9-24-10-15(18(25)26)16(11-24)19(20,21)22/h2-8,15-16H,9-11H2,1H3,(H,25,26)/t15-,16-/m1/s1
InChIKeyUXFTXSWVFALMFI-HZPDHXFCSA-N
XLogP3.45
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953788
(3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954180
(3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045401
(3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953807
(3S,4S)-1-[(2,3-dimethylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045590
(3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045463
(8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 70019386
(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 131958258
(3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953774
1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 17385208
(3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953883
(3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045430

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045603) is (3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ccc(-c2ccncc2)cc1CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UXFTXSWVFALMFI-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-27-17-3-2-13(12-4-6-23-7-5-12)8-14(17)9-24-10-15(18(25)26)16(11-24)19(20,21)22/h2-8,15-16H,9-11H2,1H3,(H,25,26)/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 380.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).