N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide

C32H29F4N5O2 — CID 58796865

IUPACN-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide
SMILESC[C@H](c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1)N(CC1CCNCC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C32H29F4N5O2/c1-20(30-29(24-8-5-21(18-37)6-9-24)31(43)40-15-3-2-4-27(40)39-30)41(19-22-11-13-38-14-12-22)28(42)17-23-7-10-25(26(33)16-23)32(34,35)36/h2-10,15-16,20,22,38H,11-14,17,19H2,1H3/t20-/m1/s1
InChIKeyFJZDGWBSFRGHIE-HXUWFJFHSA-N
MW591.61 g/mol
LogP5.52
Rot. Bonds7

About N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide

N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide (PubChem CID 58796865) has the molecular formula C32H29F4N5O2 and a molecular weight of 591.61 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide
PubChem CID58796865
Molecular FormulaC32H29F4N5O2
Molecular Weight591.61 g/mol
Exact Mass591.23
IUPAC NameN-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide
SMILESC[C@H](c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1)N(CC1CCNCC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C32H29F4N5O2/c1-20(30-29(24-8-5-21(18-37)6-9-24)31(43)40-15-3-2-4-27(40)39-30)41(19-22-11-13-38-14-12-22)28(42)17-23-7-10-25(26(33)16-23)32(34,35)36/h2-10,15-16,20,22,38H,11-14,17,19H2,1H3/t20-/m1/s1
InChIKeyFJZDGWBSFRGHIE-HXUWFJFHSA-N
XLogP5.52
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.61
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide (CID 58796865) is N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide is C[C@H](c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1)N(CC1CCNCC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide?
The InChIKey is FJZDGWBSFRGHIE-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H29F4N5O2/c1-20(30-29(24-8-5-21(18-37)6-9-24)31(43)40-15-3-2-4-27(40)39-30)41(19-22-11-13-38-14-12-22)28(42)17-23-7-10-25(26(33)16-23)32(34,35)36/h2-10,15-16,20,22,38H,11-14,17,19H2,1H3/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide?
N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide has a molecular weight of 591.61 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)acetamide is sourced from PubChem (CID 58796865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).