(3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol

C27H34FN3O2 — CID 142734484

IUPAC(3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol
SMILESCC(C)[C@H]1c2ccc(F)cc2OC[C@]1(O)CCN1CCCC(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C27H34FN3O2/c1-18(2)26-21-10-9-20(28)15-24(21)33-17-27(26,32)11-13-31-12-5-6-19(16-31)14-25-29-22-7-3-4-8-23(22)30-25/h3-4,7-10,15,18-19,26,32H,5-6,11-14,16-17H2,1-2H3,(H,29,30)/t19?,26-,27+/m0/s1
InChIKeyJOGHGQQTEJNJDY-NKQHSMGESA-N
MW451.59 g/mol
LogP4.91
Rot. Bonds6

About (3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol

(3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol (PubChem CID 142734484) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is (3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol
PubChem CID142734484
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name(3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol
SMILESCC(C)[C@H]1c2ccc(F)cc2OC[C@]1(O)CCN1CCCC(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C27H34FN3O2/c1-18(2)26-21-10-9-20(28)15-24(21)33-17-27(26,32)11-13-31-12-5-6-19(16-31)14-25-29-22-7-3-4-8-23(22)30-25/h3-4,7-10,15,18-19,26,32H,5-6,11-14,16-17H2,1-2H3,(H,29,30)/t19?,26-,27+/m0/s1
InChIKeyJOGHGQQTEJNJDY-NKQHSMGESA-N
XLogP4.91
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole
CID 93242524
N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241392
2-[[1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]methyl]-1H-benzimidazole
CID 91837439
5-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 92628816
2-[3-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]phenyl]ethanamine
CID 56900334
3-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46976867
2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 134702211
N-[3-(1H-benzimidazol-2-yl)propyl]-2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)-N-methylacetamide
CID 10917130
3-[[(3S)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine
CID 92626591
5-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]quinoxaline
CID 95728190
2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 93242219

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol?
The IUPAC name of (3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol (CID 142734484) is (3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol.
What is the SMILES notation for (3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol?
The canonical SMILES for (3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol is CC(C)[C@H]1c2ccc(F)cc2OC[C@]1(O)CCN1CCCC(Cc2nc3ccccc3[nH]2)C1.
What is the InChIKey of (3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol?
The InChIKey is JOGHGQQTEJNJDY-NKQHSMGESA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-18(2)26-21-10-9-20(28)15-24(21)33-17-27(26,32)11-13-31-12-5-6-19(16-31)14-25-29-22-7-3-4-8-23(22)30-25/h3-4,7-10,15,18-19,26,32H,5-6,11-14,16-17H2,1-2H3,(H,29,30)/t19?,26-,27+/m0/s1.
What are the key properties of (3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol?
(3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol has a molecular weight of 451.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-7-fluoro-4-propan-2-yl-2,4-dihydrochromen-3-ol is sourced from PubChem (CID 142734484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).