4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C27H33F3N4O2 — CID 11620339

IUPAC4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1nc(CCCN2CCC(c3ccccc3)C2)cc(C2CCCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N4.C2HF3O2/c26-18-25-27-23(17-24(28-25)21-11-4-1-2-5-12-21)13-8-15-29-16-14-22(19-29)20-9-6-3-7-10-20;3-2(4,5)1(6)7/h3,6-7,9-10,17,21-22H,1-2,4-5,8,11-16,19H2;(H,6,7)
InChIKeyBVSDIELTPUOHQB-UHFFFAOYSA-N
MW502.58 g/mol
LogP5.84
Rot. Bonds6

About 4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid

4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 11620339) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID11620339
Molecular FormulaC27H33F3N4O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC Name4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1nc(CCCN2CCC(c3ccccc3)C2)cc(C2CCCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N4.C2HF3O2/c26-18-25-27-23(17-24(28-25)21-11-4-1-2-5-12-21)13-8-15-29-16-14-22(19-29)20-9-6-3-7-10-20;3-2(4,5)1(6)7/h3,6-7,9-10,17,21-22H,1-2,4-5,8,11-16,19H2;(H,6,7)
InChIKeyBVSDIELTPUOHQB-UHFFFAOYSA-N
XLogP5.84
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile
CID 11663744
1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
CID 171321226
2-amino-2-methyl-6-(3-phenylpyrrolidin-1-yl)hexanenitrile
CID 62132130
4-(3-phenylpiperidin-1-yl)butanoic acid
CID 156599277
1-cyclohexyl-3-[3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]urea
CID 26434990
3-[(3S)-3-phenylpyrrolidin-1-yl]propanoic acid
CID 94362410
4-(3-pyrrolidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69046496
9-(3-phenylpyrrolidin-1-yl)nonane-1-thiol
CID 105343948
3,3,3-trifluoro-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 126796221
6-(3-phenylpyrrolidin-1-yl)hexan-2-ol
CID 62133412
2-amino-2-methyl-4-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 62131421
1-(2-chloroethyl)-3-phenylpyrrolidine
CID 62133780

Frequently Asked Questions

What is the IUPAC name of 4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 11620339) is 4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1nc(CCCN2CCC(c3ccccc3)C2)cc(C2CCCCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is BVSDIELTPUOHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4.C2HF3O2/c26-18-25-27-23(17-24(28-25)21-11-4-1-2-5-12-21)13-8-15-29-16-14-22(19-29)20-9-6-3-7-10-20;3-2(4,5)1(6)7/h3,6-7,9-10,17,21-22H,1-2,4-5,8,11-16,19H2;(H,6,7).
What are the key properties of 4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 502.58 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11620339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).