[4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol

C31H33F3N2O2 — CID 23955963

IUPAC[4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol
SMILESOCc1ccc(C2=CC(c3ccc(CN4CCCC4)cc3)N(Cc3cccc(OC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C31H33F3N2O2/c32-31(33,34)38-29-5-3-4-25(18-29)21-36-17-14-28(26-10-8-24(22-37)9-11-26)19-30(36)27-12-6-23(7-13-27)20-35-15-1-2-16-35/h3-13,18-19,30,37H,1-2,14-17,20-22H2
InChIKeyNEGRPPRJCIZJKZ-UHFFFAOYSA-N
MW522.61 g/mol
LogP6.70
Rot. Bonds8

About [4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol

[4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol (PubChem CID 23955963) has the molecular formula C31H33F3N2O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is [4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol
PubChem CID23955963
Molecular FormulaC31H33F3N2O2
Molecular Weight522.61 g/mol
Exact Mass522.25
IUPAC Name[4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol
SMILESOCc1ccc(C2=CC(c3ccc(CN4CCCC4)cc3)N(Cc3cccc(OC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C31H33F3N2O2/c32-31(33,34)38-29-5-3-4-25(18-29)21-36-17-14-28(26-10-8-24(22-37)9-11-26)19-30(36)27-12-6-23(7-13-27)20-35-15-1-2-16-35/h3-13,18-19,30,37H,1-2,14-17,20-22H2
InChIKeyNEGRPPRJCIZJKZ-UHFFFAOYSA-N
XLogP6.70
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol
CID 23983793
1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 138381001
1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 74229094
[3-[3-(piperidin-1-ylmethyl)phenoxy]phenyl]methanol
CID 68777108
[4-[(6Z)-6-dimethoxyphosphorylimino-2-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-2,5-dihydropyridin-4-yl]phenyl]methanol
CID 23749470
7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide
CID 23955989
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-3-carboxylic acid
CID 107105272
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]acetamide
CID 97160311
(4aS,9aS)-4-benzyl-7-[[3-(trifluoromethoxy)phenyl]methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134805514
4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 107104811

Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol?
The IUPAC name of [4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol (CID 23955963) is [4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol?
The canonical SMILES for [4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol is OCc1ccc(C2=CC(c3ccc(CN4CCCC4)cc3)N(Cc3cccc(OC(F)(F)F)c3)CC2)cc1.
What is the InChIKey of [4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol?
The InChIKey is NEGRPPRJCIZJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O2/c32-31(33,34)38-29-5-3-4-25(18-29)21-36-17-14-28(26-10-8-24(22-37)9-11-26)19-30(36)27-12-6-23(7-13-27)20-35-15-1-2-16-35/h3-13,18-19,30,37H,1-2,14-17,20-22H2.
What are the key properties of [4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol?
[4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol has a molecular weight of 522.61 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol is sourced from PubChem (CID 23955963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).