methyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate

C18H19F3N2O3 — CID 99788176

IUPACmethyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate
SMILESCOC(=O)C[C@](C)(NCc1ccc(OC(F)F)c(F)c1)c1ccncc1
InChIInChI=1S/C18H19F3N2O3/c1-18(10-16(24)25-2,13-5-7-22-8-6-13)23-11-12-3-4-15(14(19)9-12)26-17(20)21/h3-9,17,23H,10-11H2,1-2H3/t18-/m0/s1
InChIKeyPWEUCZNDXMNFLR-SFHVURJKSA-N
MW368.36 g/mol
LogP3.39
Rot. Bonds8

About methyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate

methyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate (PubChem CID 99788176) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is methyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate
PubChem CID99788176
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Namemethyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate
SMILESCOC(=O)C[C@](C)(NCc1ccc(OC(F)F)c(F)c1)c1ccncc1
InChIInChI=1S/C18H19F3N2O3/c1-18(10-16(24)25-2,13-5-7-22-8-6-13)23-11-12-3-4-15(14(19)9-12)26-17(20)21/h3-9,17,23H,10-11H2,1-2H3/t18-/m0/s1
InChIKeyPWEUCZNDXMNFLR-SFHVURJKSA-N
XLogP3.39
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate
CID 91649941
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 103848215
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-2-methyl-1-pyridin-4-ylpropan-1-amine
CID 86814236
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpropanamide
CID 61212743
2-(difluoromethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 43235541
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 60760640
methyl (3S)-3-amino-3-pyridin-4-ylbutanoate
CID 97049448
methyl 2-[(4-ethoxy-3-fluorophenyl)methylamino]-2-methylpropanoate
CID 115128433
methyl 2-[2-fluoro-4-(methylaminomethyl)phenoxy]acetate
CID 107686567
2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide
CID 118962063
N-[4-(difluoromethoxy)-3-fluorophenyl]propanamide
CID 61062106
3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 107688661

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate?
The IUPAC name of methyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate (CID 99788176) is methyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate.
What is the SMILES notation for methyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate?
The canonical SMILES for methyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate is COC(=O)C[C@](C)(NCc1ccc(OC(F)F)c(F)c1)c1ccncc1.
What is the InChIKey of methyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate?
The InChIKey is PWEUCZNDXMNFLR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c1-18(10-16(24)25-2,13-5-7-22-8-6-13)23-11-12-3-4-15(14(19)9-12)26-17(20)21/h3-9,17,23H,10-11H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate?
methyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate has a molecular weight of 368.36 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[4-(difluoromethoxy)-3-fluorophenyl]methylamino]-3-pyridin-4-ylbutanoate is sourced from PubChem (CID 99788176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).