N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide

C23H29F3N6O — CID 67133960

IUPACN-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCC1CCc2ncnc(N3CCN(C(=O)N(CCN)Cc4ccc(C(F)(F)F)cc4)CC3)c21
InChIInChI=1S/C23H29F3N6O/c1-16-2-7-19-20(16)21(29-15-28-19)30-10-12-31(13-11-30)22(33)32(9-8-27)14-17-3-5-18(6-4-17)23(24,25)26/h3-6,15-16H,2,7-14,27H2,1H3
InChIKeyCNIRFRQQJWMOLF-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.25
Rot. Bonds5

About N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide

N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 67133960) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID67133960
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC NameN-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCC1CCc2ncnc(N3CCN(C(=O)N(CCN)Cc4ccc(C(F)(F)F)cc4)CC3)c21
InChIInChI=1S/C23H29F3N6O/c1-16-2-7-19-20(16)21(29-15-28-19)30-10-12-31(13-11-30)22(33)32(9-8-27)14-17-3-5-18(6-4-17)23(24,25)26/h3-6,15-16H,2,7-14,27H2,1H3
InChIKeyCNIRFRQQJWMOLF-UHFFFAOYSA-N
XLogP3.25
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide (CID 67133960) is N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide is CC1CCc2ncnc(N3CCN(C(=O)N(CCN)Cc4ccc(C(F)(F)F)cc4)CC3)c21.
What is the InChIKey of N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is CNIRFRQQJWMOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-16-2-7-19-20(16)21(29-15-28-19)30-10-12-31(13-11-30)22(33)32(9-8-27)14-17-3-5-18(6-4-17)23(24,25)26/h3-6,15-16H,2,7-14,27H2,1H3.
What are the key properties of N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 67133960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).