N-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C26H23F6N5O — CID 42666117

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCc2nc(-c3ccccc3)nc(N3CCCC3)c2C1
InChIInChI=1S/C26H23F6N5O/c27-25(28,29)17-12-18(26(30,31)32)14-19(13-17)33-24(38)37-11-8-21-20(15-37)23(36-9-4-5-10-36)35-22(34-21)16-6-2-1-3-7-16/h1-3,6-7,12-14H,4-5,8-11,15H2,(H,33,38)
InChIKeyXBKLYZIBVAEYSL-UHFFFAOYSA-N
MW535.49 g/mol
LogP6.37
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 42666117) has the molecular formula C26H23F6N5O and a molecular weight of 535.49 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID42666117
Molecular FormulaC26H23F6N5O
Molecular Weight535.49 g/mol
Exact Mass535.18
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCc2nc(-c3ccccc3)nc(N3CCCC3)c2C1
InChIInChI=1S/C26H23F6N5O/c27-25(28,29)17-12-18(26(30,31)32)14-19(13-17)33-24(38)37-11-8-21-20(15-37)23(36-9-4-5-10-36)35-22(34-21)16-6-2-1-3-7-16/h1-3,6-7,12-14H,4-5,8-11,15H2,(H,33,38)
InChIKeyXBKLYZIBVAEYSL-UHFFFAOYSA-N
XLogP6.37
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-4-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42666115
4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 4026439
[3,5-bis(trifluoromethyl)phenyl]-(4-morpholin-4-yl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42787769
(4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42786931
N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42787895
N-(3-chlorophenyl)-4-morpholin-4-yl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42787841
(4-fluorophenyl)-(2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7360577
N,N-dimethyl-2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42786923
N-(3-ethylphenyl)-4-morpholin-4-yl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42787853
(4-bromophenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42786935
morpholin-4-yl-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 3607547
N-(3-methoxyphenyl)-2-pyridin-3-yl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 5260842

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 42666117) is N-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCc2nc(-c3ccccc3)nc(N3CCCC3)c2C1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is XBKLYZIBVAEYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N5O/c27-25(28,29)17-12-18(26(30,31)32)14-19(13-17)33-24(38)37-11-8-21-20(15-37)23(36-9-4-5-10-36)35-22(34-21)16-6-2-1-3-7-16/h1-3,6-7,12-14H,4-5,8-11,15H2,(H,33,38).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 535.49 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42666117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).