(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C22H24F3N5O3 — CID 136875775

IUPAC(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)CC(=O)N2
InChIInChI=1S/C22H24F3N5O3/c1-2-12-7-5-6-10-30(12)21-28-18-17(20(33)29-21)13(11-16(31)27-18)19(32)26-15-9-4-3-8-14(15)22(23,24)25/h3-4,8-9,12-13H,2,5-7,10-11H2,1H3,(H,26,32)(H2,27,28,29,31,33)/t12-,13-/m0/s1
InChIKeyMBHFMQOGFHLVMF-STQMWFEESA-N
MW463.46 g/mol
LogP3.62
Rot. Bonds4

About (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136875775) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136875775
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC Name(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)CC(=O)N2
InChIInChI=1S/C22H24F3N5O3/c1-2-12-7-5-6-10-30(12)21-28-18-17(20(33)29-21)13(11-16(31)27-18)19(32)26-15-9-4-3-8-14(15)22(23,24)25/h3-4,8-9,12-13H,2,5-7,10-11H2,1H3,(H,26,32)(H2,27,28,29,31,33)/t12-,13-/m0/s1
InChIKeyMBHFMQOGFHLVMF-STQMWFEESA-N
XLogP3.62
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethylphenyl)-2-(2-ethylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994606
(5R)-N-(2-chlorophenyl)-2-[(2R)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028126
(5S)-2-[(2R)-2-ethylpiperidin-1-yl]-N-naphthalen-1-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875758
(5R)-2-[(2R)-2-ethylpiperidin-1-yl]-N-(2-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028128
(5R)-N-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028130
(5S)-N-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875770
(5S)-N-(2,3-dichlorophenyl)-2-[(2R)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875808
(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875779
(5R)-N-ethyl-2-[(2R)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028123
(5S)-N-ethyl-2-[(2R)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875762
(5R)-N-(2,5-dichlorophenyl)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028164
(5R)-N-(2,5-dimethylphenyl)-2-[(2R)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028153

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136875775) is (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)CC(=O)N2.
What is the InChIKey of (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is MBHFMQOGFHLVMF-STQMWFEESA-N. The full InChI is InChI=1S/C22H24F3N5O3/c1-2-12-7-5-6-10-30(12)21-28-18-17(20(33)29-21)13(11-16(31)27-18)19(32)26-15-9-4-3-8-14(15)22(23,24)25/h3-4,8-9,12-13H,2,5-7,10-11H2,1H3,(H,26,32)(H2,27,28,29,31,33)/t12-,13-/m0/s1.
What are the key properties of (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 463.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-N-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136875775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).