N-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide

C17H24F2N2O2 — CID 90044691

IUPACN-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide
SMILESCCC(=O)N[C@@]1(CCCc2ccccc2)CN[C@@H](C(F)F)[C@H]1O
InChIInChI=1S/C17H24F2N2O2/c1-2-13(22)21-17(11-20-14(15(17)23)16(18)19)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14-16,20,23H,2,6,9-11H2,1H3,(H,21,22)/t14-,15-,17+/m1/s1
InChIKeyZZSDMJKPZGHJDZ-INMHGKMJSA-N
MW326.39 g/mol
LogP1.87
Rot. Bonds7

About N-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide

N-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide (PubChem CID 90044691) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is N-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide
PubChem CID90044691
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC NameN-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide
SMILESCCC(=O)N[C@@]1(CCCc2ccccc2)CN[C@@H](C(F)F)[C@H]1O
InChIInChI=1S/C17H24F2N2O2/c1-2-13(22)21-17(11-20-14(15(17)23)16(18)19)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14-16,20,23H,2,6,9-11H2,1H3,(H,21,22)/t14-,15-,17+/m1/s1
InChIKeyZZSDMJKPZGHJDZ-INMHGKMJSA-N
XLogP1.87
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide
CID 90044016
N-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide
CID 90002141
N-[1-(3-phenylpropyl)cyclohexyl]acetamide
CID 143104770
(2S,3R,4R,5R,6S)-6-(difluoromethyl)-N-ethyl-3,4,5-trihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide
CID 90044303
(2S,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-4-fluoro-3,5-dihydroxy-N-(3-phenylpropyl)piperidine-2-carboxamide
CID 90044789
methyl 1-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 86231403
butylbenzene;carbonic acid
CID 158278492
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
N-[2-(diethylamino)propyl]-5-phenylpentanamide
CID 110301504
N-(2,6-dimethyl-3-oxoheptan-4-yl)-4-phenylbutanamide
CID 169190270
[2-methyl-1-(3-phenylpropyl)cyclopropyl]methanol
CID 20672612
N-(1-phenylcyclopropyl)propanamide
CID 110441332

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide?
The IUPAC name of N-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide (CID 90044691) is N-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for N-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide is CCC(=O)N[C@@]1(CCCc2ccccc2)CN[C@@H](C(F)F)[C@H]1O.
What is the InChIKey of N-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide?
The InChIKey is ZZSDMJKPZGHJDZ-INMHGKMJSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-2-13(22)21-17(11-20-14(15(17)23)16(18)19)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14-16,20,23H,2,6,9-11H2,1H3,(H,21,22)/t14-,15-,17+/m1/s1.
What are the key properties of N-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide?
N-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide has a molecular weight of 326.39 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5R)-5-(difluoromethyl)-4-hydroxy-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 90044691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).