3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide

C23H36FN3O3 — CID 110158540

IUPAC3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide
SMILESCC(C)(C)C1CCN([C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)CCN)CC1
InChIInChI=1S/C23H36FN3O3/c1-23(2,3)15-8-11-27(12-9-15)21-18(26-20(28)7-10-25)14-19(22(21)29)30-17-6-4-5-16(24)13-17/h4-6,13,15,18-19,21-22,29H,7-12,14,25H2,1-3H3,(H,26,28)/t18-,19-,21+,22+/m1/s1
InChIKeyMPQJNQPEGOIODB-WKDRNLAYSA-N
MW421.56 g/mol
LogP2.30
Rot. Bonds6

About 3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide

3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide (PubChem CID 110158540) has the molecular formula C23H36FN3O3 and a molecular weight of 421.56 g/mol. Its IUPAC name is 3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide
PubChem CID110158540
Molecular FormulaC23H36FN3O3
Molecular Weight421.56 g/mol
Exact Mass421.27
IUPAC Name3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide
SMILESCC(C)(C)C1CCN([C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)CCN)CC1
InChIInChI=1S/C23H36FN3O3/c1-23(2,3)15-8-11-27(12-9-15)21-18(26-20(28)7-10-25)14-19(22(21)29)30-17-6-4-5-16(24)13-17/h4-6,13,15,18-19,21-22,29H,7-12,14,25H2,1-3H3,(H,26,28)/t18-,19-,21+,22+/m1/s1
InChIKeyMPQJNQPEGOIODB-WKDRNLAYSA-N
XLogP2.30
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-(4-hydroxypiperidin-1-yl)cyclopentyl]urea
CID 110157524
2-amino-N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-(4-phenylpiperazin-1-yl)cyclopentyl]acetamide
CID 110158548
N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-pyrrolidin-1-ylcyclopentyl]-3-methylimidazole-4-carboxamide
CID 155901233
N-[(1R,2S,3R,4R)-3-hydroxy-2-(4-hydroxypiperidin-1-yl)-4-(3-methoxyphenoxy)cyclopentyl]acetamide
CID 155984652
N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide
CID 110076559
N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide
CID 110158573
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 91779153
4-fluoro-N-[(1R,2S,3R,4R)-3-hydroxy-2-(4-hydroxypiperidin-1-yl)-4-phenoxycyclopentyl]benzamide
CID 110157992
tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-4-phenoxy-2-pyrrolidin-1-ylcyclopentyl]carbamate
CID 110157706
N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-(4-phenylpiperazin-1-yl)cyclopentyl]-1,3-thiazole-5-carboxamide
CID 129453571
N-[(1R,2S,3R,4R)-3-hydroxy-2-(4-methoxypiperidin-1-yl)-4-phenoxycyclopentyl]benzamide
CID 110157371
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-morpholin-4-ylbutanamide
CID 91779628

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide?
The IUPAC name of 3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide (CID 110158540) is 3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide.
What is the SMILES notation for 3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide?
The canonical SMILES for 3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide is CC(C)(C)C1CCN([C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)CCN)CC1.
What is the InChIKey of 3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide?
The InChIKey is MPQJNQPEGOIODB-WKDRNLAYSA-N. The full InChI is InChI=1S/C23H36FN3O3/c1-23(2,3)15-8-11-27(12-9-15)21-18(26-20(28)7-10-25)14-19(22(21)29)30-17-6-4-5-16(24)13-17/h4-6,13,15,18-19,21-22,29H,7-12,14,25H2,1-3H3,(H,26,28)/t18-,19-,21+,22+/m1/s1.
What are the key properties of 3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide?
3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide has a molecular weight of 421.56 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide is sourced from PubChem (CID 110158540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).