(3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol

C25H28ClF3N4O2 — CID 162595411

IUPAC(3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol
SMILESCC(OC1=C(N)N=CC(c2ccc(C3CNC[C@H](O)C3)nc2)C1C)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C25H28ClF3N4O2/c1-13-20(15-3-6-22(32-10-15)16-7-18(34)11-31-9-16)12-33-24(30)23(13)35-14(2)19-8-17(26)4-5-21(19)25(27,28)29/h3-6,8,10,12-14,16,18,20,31,34H,7,9,11,30H2,1-2H3/t13?,14?,16?,18-,20?/m1/s1
InChIKeyCXULGNPFYFSGDT-KNXGFBLJSA-N
MW508.97 g/mol
LogP4.90
Rot. Bonds5

About (3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol

(3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol (PubChem CID 162595411) has the molecular formula C25H28ClF3N4O2 and a molecular weight of 508.97 g/mol. Its IUPAC name is (3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol
PubChem CID162595411
Molecular FormulaC25H28ClF3N4O2
Molecular Weight508.97 g/mol
Exact Mass508.19
IUPAC Name(3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol
SMILESCC(OC1=C(N)N=CC(c2ccc(C3CNC[C@H](O)C3)nc2)C1C)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C25H28ClF3N4O2/c1-13-20(15-3-6-22(32-10-15)16-7-18(34)11-31-9-16)12-33-24(30)23(13)35-14(2)19-8-17(26)4-5-21(19)25(27,28)29/h3-6,8,10,12-14,16,18,20,31,34H,7,9,11,30H2,1-2H3/t13?,14?,16?,18-,20?/m1/s1
InChIKeyCXULGNPFYFSGDT-KNXGFBLJSA-N
XLogP4.90
TPSA92.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.97
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol?
The IUPAC name of (3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol (CID 162595411) is (3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol.
What is the SMILES notation for (3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol?
The canonical SMILES for (3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol is CC(OC1=C(N)N=CC(c2ccc(C3CNC[C@H](O)C3)nc2)C1C)c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of (3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol?
The InChIKey is CXULGNPFYFSGDT-KNXGFBLJSA-N. The full InChI is InChI=1S/C25H28ClF3N4O2/c1-13-20(15-3-6-22(32-10-15)16-7-18(34)11-31-9-16)12-33-24(30)23(13)35-14(2)19-8-17(26)4-5-21(19)25(27,28)29/h3-6,8,10,12-14,16,18,20,31,34H,7,9,11,30H2,1-2H3/t13?,14?,16?,18-,20?/m1/s1.
What are the key properties of (3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol?
(3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol has a molecular weight of 508.97 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[5-[6-amino-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethoxy]-4-methyl-3,4-dihydropyridin-3-yl]-2-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 162595411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).