N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C29H41F3N8O3 — CID 154651140

IUPACN-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
SMILESCCN(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1C(F)(F)F)C1CCC(N)CC1
InChIInChI=1S/C29H41F3N8O3/c1-4-37(21-9-6-20(33)7-10-21)18-19-5-8-22(17-23(19)29(30,31)32)40-12-11-24(36-27(40)43)35-26(42)39-15-13-38(14-16-39)25(41)28(2,3)34/h5,8,11-12,17,20-21H,4,6-7,9-10,13-16,18,33-34H2,1-3H3,(H,35,36,42,43)
InChIKeyLPVUUNFMADARAP-UHFFFAOYSA-N
MW606.69 g/mol
LogP2.76
Rot. Bonds7

About N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 154651140) has the molecular formula C29H41F3N8O3 and a molecular weight of 606.69 g/mol. Its IUPAC name is N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
PubChem CID154651140
Molecular FormulaC29H41F3N8O3
Molecular Weight606.69 g/mol
Exact Mass606.33
IUPAC NameN-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
SMILESCCN(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1C(F)(F)F)C1CCC(N)CC1
InChIInChI=1S/C29H41F3N8O3/c1-4-37(21-9-6-20(33)7-10-21)18-19-5-8-22(17-23(19)29(30,31)32)40-12-11-24(36-27(40)43)35-26(42)39-15-13-38(14-16-39)25(41)28(2,3)34/h5,8,11-12,17,20-21H,4,6-7,9-10,13-16,18,33-34H2,1-3H3,(H,35,36,42,43)
InChIKeyLPVUUNFMADARAP-UHFFFAOYSA-N
XLogP2.76
TPSA142.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.69
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
The IUPAC name of N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 154651140) is N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CCN(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1C(F)(F)F)C1CCC(N)CC1.
What is the InChIKey of N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
The InChIKey is LPVUUNFMADARAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N8O3/c1-4-37(21-9-6-20(33)7-10-21)18-19-5-8-22(17-23(19)29(30,31)32)40-12-11-24(36-27(40)43)35-26(42)39-15-13-38(14-16-39)25(41)28(2,3)34/h5,8,11-12,17,20-21H,4,6-7,9-10,13-16,18,33-34H2,1-3H3,(H,35,36,42,43).
What are the key properties of N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 606.69 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 154651140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).