7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide

C25H35F2NO3 — CID 123551425

IUPAC7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide
SMILESCCNC(=O)CCCC=CC[C@@H]1[C@@H](C=CC(F)(F)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H35F2NO3/c1-2-28-24(31)13-9-4-3-8-12-20-21(23(30)18-22(20)29)15-17-25(26,27)16-14-19-10-6-5-7-11-19/h3,5-8,10-11,15,17,20-23,29-30H,2,4,9,12-14,16,18H2,1H3,(H,28,31)/t20-,21-,22+,23-/m1/s1
InChIKeyVGXZJUHBFKABLQ-BXXSPATCSA-N
MW435.56 g/mol
LogP4.42
Rot. Bonds12

About 7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide

7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide (PubChem CID 123551425) has the molecular formula C25H35F2NO3 and a molecular weight of 435.56 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide
PubChem CID123551425
Molecular FormulaC25H35F2NO3
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Name7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide
SMILESCCNC(=O)CCCC=CC[C@@H]1[C@@H](C=CC(F)(F)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H35F2NO3/c1-2-28-24(31)13-9-4-3-8-12-20-21(23(30)18-22(20)29)15-17-25(26,27)16-14-19-10-6-5-7-11-19/h3,5-8,10-11,15,17,20-23,29-30H,2,4,9,12-14,16,18H2,1H3,(H,28,31)/t20-,21-,22+,23-/m1/s1
InChIKeyVGXZJUHBFKABLQ-BXXSPATCSA-N
XLogP4.42
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 174048671
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate
CID 58231690
(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 101367758
(Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenoxypent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one
CID 162282565
(Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 95065785
(Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one
CID 162283914
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-methoxyhexanoate
CID 58231616
[1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 2-prop-2-ynylpent-4-ynoate
CID 146484010
N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide
CID 53393950
[1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate
CID 66676057
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (1S)-2-(nitrooxymethyl)cyclopropane-1-carboxylate
CID 163654300

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide (CID 123551425) is 7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide is CCNC(=O)CCCC=CC[C@@H]1[C@@H](C=CC(F)(F)CCc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide?
The InChIKey is VGXZJUHBFKABLQ-BXXSPATCSA-N. The full InChI is InChI=1S/C25H35F2NO3/c1-2-28-24(31)13-9-4-3-8-12-20-21(23(30)18-22(20)29)15-17-25(26,27)16-14-19-10-6-5-7-11-19/h3,5-8,10-11,15,17,20-23,29-30H,2,4,9,12-14,16,18H2,1H3,(H,28,31)/t20-,21-,22+,23-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide?
7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide has a molecular weight of 435.56 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide is sourced from PubChem (CID 123551425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).