(3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide

C24H27F3N4O4 — CID 70330579

IUPAC(3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide
SMILESO=C(NCC1CCN(c2ccncc2C(F)(F)F)CC1)C(O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C24H27F3N4O4/c25-24(26,27)18-12-28-8-5-19(18)30-9-6-15(7-10-30)11-29-22(34)20(32)21(33)23(35)31-13-16-3-1-2-4-17(16)14-31/h1-5,8,12,15,20-21,32-33H,6-7,9-11,13-14H2,(H,29,34)/t20?,21-/m1/s1
InChIKeyCRWLESCRHXZJEM-BPGUCPLFSA-N
MW492.50 g/mol
LogP1.70
Rot. Bonds6

About (3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide

(3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide (PubChem CID 70330579) has the molecular formula C24H27F3N4O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is (3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide.

Molecular Properties

Compound Name(3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide
PubChem CID70330579
Molecular FormulaC24H27F3N4O4
Molecular Weight492.50 g/mol
Exact Mass492.20
IUPAC Name(3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide
SMILESO=C(NCC1CCN(c2ccncc2C(F)(F)F)CC1)C(O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C24H27F3N4O4/c25-24(26,27)18-12-28-8-5-19(18)30-9-6-15(7-10-30)11-29-22(34)20(32)21(33)23(35)31-13-16-3-1-2-4-17(16)14-31/h1-5,8,12,15,20-21,32-33H,6-7,9-11,13-14H2,(H,29,34)/t20?,21-/m1/s1
InChIKeyCRWLESCRHXZJEM-BPGUCPLFSA-N
XLogP1.70
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide
CID 70329597
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide
CID 143153804
(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide
CID 58751870
(2R,3R)-N-[[1-(2-chloro-6-cyanophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(2-methoxyphenyl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide
CID 158319433
1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 121109162
N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide
CID 86263573
N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 71786309
1-[[1-[3-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
CID 157038983
(2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide
CID 70329184
(3S,5R)-1-[[(3S)-1-[3-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 166834402
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide
CID 70330238
N-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924696

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide?
The IUPAC name of (3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide (CID 70330579) is (3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide.
What is the SMILES notation for (3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide?
The canonical SMILES for (3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide is O=C(NCC1CCN(c2ccncc2C(F)(F)F)CC1)C(O)[C@@H](O)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide?
The InChIKey is CRWLESCRHXZJEM-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H27F3N4O4/c25-24(26,27)18-12-28-8-5-19(18)30-9-6-15(7-10-30)11-29-22(34)20(32)21(33)23(35)31-13-16-3-1-2-4-17(16)14-31/h1-5,8,12,15,20-21,32-33H,6-7,9-11,13-14H2,(H,29,34)/t20?,21-/m1/s1.
What are the key properties of (3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide?
(3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide has a molecular weight of 492.50 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide is sourced from PubChem (CID 70330579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).