N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

C32H29ClF3N5O2 — CID 122534352

IUPACN-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESO=C(NC12CC3CC(C1)CC(Nc1ncc(Cl)c(C4=CCc5ccccc54)n1)(C3)C2)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C32H29ClF3N5O2/c33-25-16-37-29(39-26(25)24-10-7-20-3-1-2-4-23(20)24)41-31-14-18-11-19(15-31)13-30(12-18,17-31)40-27(42)21-5-8-22(9-6-21)38-28(43)32(34,35)36/h1-6,8-10,16,18-19H,7,11-15,17H2,(H,38,43)(H,40,42)(H,37,39,41)
InChIKeyJNTKAXHGZPBIMX-UHFFFAOYSA-N
MW608.06 g/mol
LogP6.55
Rot. Bonds6

About N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 122534352) has the molecular formula C32H29ClF3N5O2 and a molecular weight of 608.06 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID122534352
Molecular FormulaC32H29ClF3N5O2
Molecular Weight608.06 g/mol
Exact Mass607.20
IUPAC NameN-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESO=C(NC12CC3CC(C1)CC(Nc1ncc(Cl)c(C4=CCc5ccccc54)n1)(C3)C2)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C32H29ClF3N5O2/c33-25-16-37-29(39-26(25)24-10-7-20-3-1-2-4-23(20)24)41-31-14-18-11-19(15-31)13-30(12-18,17-31)40-27(42)21-5-8-22(9-6-21)38-28(43)32(34,35)36/h1-6,8-10,16,18-19H,7,11-15,17H2,(H,38,43)(H,40,42)(H,37,39,41)
InChIKeyJNTKAXHGZPBIMX-UHFFFAOYSA-N
XLogP6.55
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.06
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 122534352) is N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is O=C(NC12CC3CC(C1)CC(Nc1ncc(Cl)c(C4=CCc5ccccc54)n1)(C3)C2)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is JNTKAXHGZPBIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O2/c33-25-16-37-29(39-26(25)24-10-7-20-3-1-2-4-23(20)24)41-31-14-18-11-19(15-31)13-30(12-18,17-31)40-27(42)21-5-8-22(9-6-21)38-28(43)32(34,35)36/h1-6,8-10,16,18-19H,7,11-15,17H2,(H,38,43)(H,40,42)(H,37,39,41).
What are the key properties of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 608.06 g/mol, XLogP of 6.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 122534352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).