1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid

C25H23ClF3N3O3 — CID 155832043

IUPAC1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESClc1ccc(CN2CCC3(COCc4cnc(-c5ccccc5)nc43)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22ClN3O.C2HF3O2/c24-20-8-6-17(7-9-20)13-27-11-10-23(15-27)16-28-14-19-12-25-22(26-21(19)23)18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-9,12H,10-11,13-16H2;(H,6,7)
InChIKeyWGENHOLANPLWTI-UHFFFAOYSA-N
MW505.92 g/mol
LogP5.10
Rot. Bonds3

About 1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid

1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid (PubChem CID 155832043) has the molecular formula C25H23ClF3N3O3 and a molecular weight of 505.92 g/mol. Its IUPAC name is 1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
PubChem CID155832043
Molecular FormulaC25H23ClF3N3O3
Molecular Weight505.92 g/mol
Exact Mass505.14
IUPAC Name1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESClc1ccc(CN2CCC3(COCc4cnc(-c5ccccc5)nc43)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22ClN3O.C2HF3O2/c24-20-8-6-17(7-9-20)13-27-11-10-23(15-27)16-28-14-19-12-25-22(26-21(19)23)18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-9,12H,10-11,13-16H2;(H,6,7)
InChIKeyWGENHOLANPLWTI-UHFFFAOYSA-N
XLogP5.10
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 98778628
1'-[(4-fluorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131639160
N,N-dimethyl-2-[(8S)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]acetamide
CID 97401528
1'-[(3-methoxyphenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131655121
2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131662921
2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride
CID 155856195
1'-(2,3-dihydro-1H-inden-5-ylmethyl)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)
CID 155828058
1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 131641129
(8S)-1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 97401526
2-cyclopropyl-1-(2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone
CID 118739475
4-methyl-1-(2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)pentan-1-one
CID 131661059
1'-(cyclopropylmethyl)-2-morpholin-4-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155859921

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 155832043) is 1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid is Clc1ccc(CN2CCC3(COCc4cnc(-c5ccccc5)nc43)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The InChIKey is WGENHOLANPLWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O.C2HF3O2/c24-20-8-6-17(7-9-20)13-27-11-10-23(15-27)16-28-14-19-12-25-22(26-21(19)23)18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-9,12H,10-11,13-16H2;(H,6,7).
What are the key properties of 1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid has a molecular weight of 505.92 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).